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SIAL-ZINC05397719

 MMsINC code: MMs03931581
Type: Neutral
Formula: C24H17ClN2O5
SMILES:   Clc1ccc(NC(=O)C(=O)C(C(=O)c2cc(N)ccc2)C2OC(=O)c3c2cccc3)cc1
InChI:   InChI=1/C24H17ClN2O5/c25-14-8-10-16(11-9-14)27-23(30)21(29)19(20(28)13-4-3-5-15(26)12-13)22-17-6-1-2-7-18(17)24(31)32-22/h1-12,19,22H,26H2,(H,27,30)/t19-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.862 g/mol  logS: -6.52769  SlogP: 3.9361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135775  Sterimol/B1: 3.13986  Sterimol/B2: 3.8375  Sterimol/B3: 4.66862
  Sterimol/B4: 9.77059  Sterimol/L: 16.9217 
 
 Surface and Volume Properties
  Accessible surface: 688.801  Positive charged surface: 328.127  Negative charged surface: 360.675  Volume: 390.75
  Hydrophobic surface: 499.617  Hydrophilic surface: 189.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03931582
SIAL-ZINC05397719


MMs03931583
SIAL-ZINC05397719


MMs03931584
SIAL-ZINC05397719


MMs03931585
SIAL-ZINC05397719