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ENAMINE-ZINC05573439

 MMsINC code: MMs01623963
Type: Neutral
Formula: C12H10ClNOS
SMILES:   Clc1ccc(NC(=O)c2sc(cc2)C)cc1
InChI:   InChI=1/C12H10ClNOS/c1-8-2-7-11(16-8)12(15)14-10-5-3-9(13)4-6-10/h2-7H,1H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.737 g/mol  logS: -4.20922  SlogP: 3.96222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147724  Sterimol/B1: 2.3267  Sterimol/B2: 2.70392  Sterimol/B3: 2.8597
  Sterimol/B4: 4.87384  Sterimol/L: 16.0989 
 
 Surface and Volume Properties
  Accessible surface: 458.046  Positive charged surface: 200.537  Negative charged surface: 257.509  Volume: 223
  Hydrophobic surface: 417.099  Hydrophilic surface: 40.947
 
 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.