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CHEMBRIDGE-ZINC01185596

 MMsINC code: MMs00683450
Type: Neutral
Formula: C21H14ClNOS
SMILES:   Clc1c2c(sc1C(=O)Nc1c3c4c(CCc4ccc3)cc1)cccc2
InChI:   InChI=1/C21H14ClNOS/c22-19-15-5-1-2-7-17(15)25-20(19)21(24)23-16-11-10-13-9-8-12-4-3-6-14(16)18(12)13/h1-7,10-11H,8-9H2,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.868 g/mol  logS: -8.46619  SlogP: 6.05874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110031  Sterimol/B1: 2.77147  Sterimol/B2: 2.85975  Sterimol/B3: 4.46705
  Sterimol/B4: 5.59632  Sterimol/L: 17.71 
 
 Surface and Volume Properties
  Accessible surface: 579.088  Positive charged surface: 277.363  Negative charged surface: 287.179  Volume: 324.75
  Hydrophobic surface: 553.995  Hydrophilic surface: 25.093
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.