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NCID-ZINC01862748

 MMsINC code: MMs02374263
Type: Neutral
Formula: C24H17ClN4O2S
SMILES:   Clc1ccc(nc1)NC(=S)Nc1ccc(cc1)C1Oc2c(-n3c(ccc3)C1=O)cccc2
InChI:   InChI=1/C24H17ClN4O2S/c25-16-9-12-21(26-14-16)28-24(32)27-17-10-7-15(8-11-17)23-22(30)19-5-3-13-29(19)18-4-1-2-6-20(18)31-23/h1-14,23H,(H2,26,27,28,32)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.945 g/mol  logS: -6.84214  SlogP: 5.7465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906929  Sterimol/B1: 2.48963  Sterimol/B2: 2.98016  Sterimol/B3: 5.32935
  Sterimol/B4: 7.80603  Sterimol/L: 20.171 
 
 Surface and Volume Properties
  Accessible surface: 676.739  Positive charged surface: 347.812  Negative charged surface: 328.927  Volume: 404.125
  Hydrophobic surface: 517.535  Hydrophilic surface: 159.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.