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ENAMINE-ZINC01386353

 MMsINC code: MMs01239786
Type: Neutral
Formula: C14H11N3O2S
SMILES:   S(=O)(=O)(N\N=C\c1ccc(cc1)C#N)c1ccccc1
InChI:   InChI=1/C14H11N3O2S/c15-10-12-6-8-13(9-7-12)11-16-17-20(18,19)14-4-2-1-3-5-14/h1-9,11,17H/b16-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.327 g/mol  logS: -3.86357  SlogP: 1.87068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821538  Sterimol/B1: 2.47896  Sterimol/B2: 2.84858  Sterimol/B3: 5.09839
  Sterimol/B4: 6.64424  Sterimol/L: 14.9073 
 
 Surface and Volume Properties
  Accessible surface: 518.244  Positive charged surface: 251.392  Negative charged surface: 266.852  Volume: 257.5
  Hydrophobic surface: 328.251  Hydrophilic surface: 189.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.