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PUBCHEM-ZINC06425751

 MMsINC code: MMs03725250
Type: Neutral
Formula: C13H14N2O2S
SMILES:   S(C=1N(CC)C(=O)NC(=O)C=1C)c1ccccc1
InChI:   InChI=1/C13H14N2O2S/c1-3-15-12(9(2)11(16)14-13(15)17)18-10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,14,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.333 g/mol  logS: -3.82172  SlogP: 2.5819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267152  Sterimol/B1: 2.37598  Sterimol/B2: 2.80684  Sterimol/B3: 5.25148
  Sterimol/B4: 7.7397  Sterimol/L: 11.9026 
 
 Surface and Volume Properties
  Accessible surface: 451.238  Positive charged surface: 255.798  Negative charged surface: 195.44  Volume: 242.625
  Hydrophobic surface: 298.042  Hydrophilic surface: 153.196
 
 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.