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CHEMDIV-ZINC06874845

 MMsINC code: MMs01050506
Type: Neutral
Formula: C18H18ClN3O4S
SMILES:   Clc1ccc(nc1)NC(=O)C(N1Cc2c(cccc2)C1=O)CCS(=O)(=O)C
InChI:   InChI=1/C18H18ClN3O4S/c1-27(25,26)9-8-15(17(23)21-16-7-6-13(19)10-20-16)22-11-12-4-2-3-5-14(12)18(22)24/h2-7,10,15H,8-9,11H2,1H3,(H,20,21,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.878 g/mol  logS: -3.6442  SlogP: 2.3992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918394  Sterimol/B1: 2.38078  Sterimol/B2: 3.81922  Sterimol/B3: 3.94698
  Sterimol/B4: 10.2447  Sterimol/L: 16.6178 
 
 Surface and Volume Properties
  Accessible surface: 651.505  Positive charged surface: 337.254  Negative charged surface: 314.25  Volume: 346.875
  Hydrophobic surface: 511.373  Hydrophilic surface: 140.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.