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ASINEX-ZINC00029390

 MMsINC code: MMs00059763
Type: Neutral
Formula: C10H9N3O2S
SMILES:   S(=O)(=O)(N(CC#N)CC#N)c1ccccc1
InChI:   InChI=1/C10H9N3O2S/c11-6-8-13(9-7-12)16(14,15)10-4-2-1-3-5-10/h1-5H,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.267 g/mol  logS: -2.05318  SlogP: 0.724468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157478  Sterimol/B1: 3.53132  Sterimol/B2: 3.58341  Sterimol/B3: 4.49126
  Sterimol/B4: 4.63907  Sterimol/L: 12.5476 
 
 Surface and Volume Properties
  Accessible surface: 413.665  Positive charged surface: 196.655  Negative charged surface: 217.01  Volume: 208.125
  Hydrophobic surface: 212.515  Hydrophilic surface: 201.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.