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KEYORGANICS-ZINC03127507

 MMsINC code: MMs02112880
Type: Neutral
Formula: C12H10N2O2S2
SMILES:   s1ccc(NS(=O)(=O)c2ccc(cc2)C)c1C#N
InChI:   InChI=1/C12H10N2O2S2/c1-9-2-4-10(5-3-9)18(15,16)14-11-6-7-17-12(11)8-13/h2-7,14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.356 g/mol  logS: -3.67824  SlogP: 2.729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229531  Sterimol/B1: 3.84322  Sterimol/B2: 4.5121  Sterimol/B3: 5.08339
  Sterimol/B4: 5.2811  Sterimol/L: 11.9253 
 
 Surface and Volume Properties
  Accessible surface: 465.839  Positive charged surface: 198.647  Negative charged surface: 267.192  Volume: 238.5
  Hydrophobic surface: 315.593  Hydrophilic surface: 150.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.