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CHEMBRIDGE-ZINC04820374

 MMsINC code: MMs00792607
Type: Neutral
Formula: C16H12N2O2S
SMILES:   S=C(N)\C(=C\c1oc(cc1)-c1ccc(cc1)C(=O)C)\C#N
InChI:   InChI=1/C16H12N2O2S/c1-10(19)11-2-4-12(5-3-11)15-7-6-14(20-15)8-13(9-17)16(18)21/h2-8H,1H3,(H2,18,21)/b13-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.35 g/mol  logS: -6.04219  SlogP: 3.34228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00281983  Sterimol/B1: 2.37505  Sterimol/B2: 2.37506  Sterimol/B3: 3.82837
  Sterimol/B4: 5.39387  Sterimol/L: 17.691 
 
 Surface and Volume Properties
  Accessible surface: 526.576  Positive charged surface: 251.076  Negative charged surface: 275.5  Volume: 276.75
  Hydrophobic surface: 306.816  Hydrophilic surface: 219.76
 
 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.