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CHEMDIV-ZINC06913891

 MMsINC code: MMs01060264
Type: Neutral
Formula: C19H13ClN2OS
SMILES:   Clc1ccc(NC(=O)c2sc(-n3c4c(cccc4)cc3)cc2)cc1
InChI:   InChI=1/C19H13ClN2OS/c20-14-5-7-15(8-6-14)21-19(23)17-9-10-18(24-17)22-12-11-13-3-1-2-4-16(13)22/h1-12H,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.845 g/mol  logS: -6.21486  SlogP: 5.5977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184367  Sterimol/B1: 2.62622  Sterimol/B2: 2.77178  Sterimol/B3: 3.17095
  Sterimol/B4: 6.86936  Sterimol/L: 19.021 
 
 Surface and Volume Properties
  Accessible surface: 592.634  Positive charged surface: 251.928  Negative charged surface: 334.862  Volume: 316.5
  Hydrophobic surface: 533.373  Hydrophilic surface: 59.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.