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CHEMBLOCK-ZINC00059228

 MMsINC code: MMs00491479
Type: Neutral
Formula: C15H13N3O2S
SMILES:   S(=O)(=O)(N\N=C\c1ccc(cc1)C#N)c1ccc(cc1)C
InChI:   InChI=1/C15H13N3O2S/c1-12-2-8-15(9-3-12)21(19,20)18-17-11-14-6-4-13(10-16)5-7-14/h2-9,11,18H,1H3/b17-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.354 g/mol  logS: -4.33749  SlogP: 2.1791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828421  Sterimol/B1: 2.5256  Sterimol/B2: 2.55651  Sterimol/B3: 4.90067
  Sterimol/B4: 7.97179  Sterimol/L: 15.3178 
 
 Surface and Volume Properties
  Accessible surface: 542.64  Positive charged surface: 277.362  Negative charged surface: 265.278  Volume: 274.5
  Hydrophobic surface: 354.072  Hydrophilic surface: 188.568
 
 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.