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CHEMDIV-ZINC03029511

 MMsINC code: MMs00904970
Type: Neutral
Formula: C19H15ClN2OS
SMILES:   Clc1ccc(cc1)CNC(=O)c1cc2c(nc3SCCc3c2)cc1
InChI:   InChI=1/C19H15ClN2OS/c20-16-4-1-12(2-5-16)11-21-18(23)13-3-6-17-15(9-13)10-14-7-8-24-19(14)22-17/h1-6,9-10H,7-8,11H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.861 g/mol  logS: -6.13827  SlogP: 4.73277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310966  Sterimol/B1: 2.42003  Sterimol/B2: 4.06053  Sterimol/B3: 4.48992
  Sterimol/B4: 4.81757  Sterimol/L: 19.8279 
 
 Surface and Volume Properties
  Accessible surface: 596.768  Positive charged surface: 300.269  Negative charged surface: 291.7  Volume: 320
  Hydrophobic surface: 471.722  Hydrophilic surface: 125.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.