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ENAMINE-ZINC03354589

 MMsINC code: MMs01391825
Type: Neutral
Formula: C15H10ClNOS
SMILES:   Clc1ccccc1C(=O)Nc1cc2c(scc2)cc1
InChI:   InChI=1/C15H10ClNOS/c16-13-4-2-1-3-12(13)15(18)17-11-5-6-14-10(9-11)7-8-19-14/h1-9H,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.77 g/mol  logS: -5.58959  SlogP: 4.807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187124  Sterimol/B1: 2.097  Sterimol/B2: 3.40147  Sterimol/B3: 3.68898
  Sterimol/B4: 5.73178  Sterimol/L: 15.5901 
 
 Surface and Volume Properties
  Accessible surface: 487.342  Positive charged surface: 207.128  Negative charged surface: 274.444  Volume: 252.625
  Hydrophobic surface: 460.413  Hydrophilic surface: 26.929
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.