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ASINEX-ZINC00321382

 MMsINC code: MMs00118387
Type: Neutral
Formula: C13H16N2O2S
SMILES:   S(=O)(=O)(n1nc(cc1C)C)c1ccc(cc1)CC
InChI:   InChI=1/C13H16N2O2S/c1-4-12-5-7-13(8-6-12)18(16,17)15-11(3)9-10(2)14-15/h5-9H,4H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.349 g/mol  logS: -3.3778  SlogP: 2.29931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098618  Sterimol/B1: 3.30694  Sterimol/B2: 4.34081  Sterimol/B3: 4.7912
  Sterimol/B4: 4.8543  Sterimol/L: 14.8536 
 
 Surface and Volume Properties
  Accessible surface: 493.733  Positive charged surface: 274.544  Negative charged surface: 219.189  Volume: 248.25
  Hydrophobic surface: 396.708  Hydrophilic surface: 97.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.