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CHEMDIV-ZINC01408115

 MMsINC code: MMs00865561
Type: Neutral
Formula: C20H16ClN3O2S
SMILES:   Clc1ccccc1OCCn1c2c(nc1NC(=O)c1sccc1)cccc2
InChI:   InChI=1/C20H16ClN3O2S/c21-14-6-1-4-9-17(14)26-12-11-24-16-8-3-2-7-15(16)22-20(24)23-19(25)18-10-5-13-27-18/h1-10,13H,11-12H2,(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.886 g/mol  logS: -6.656  SlogP: 5.3489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997455  Sterimol/B1: 2.47939  Sterimol/B2: 3.83451  Sterimol/B3: 5.2502
  Sterimol/B4: 12.549  Sterimol/L: 15.1449 
 
 Surface and Volume Properties
  Accessible surface: 661.143  Positive charged surface: 310.965  Negative charged surface: 350.178  Volume: 354
  Hydrophobic surface: 595.381  Hydrophilic surface: 65.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.