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CHEMBRIDGE-ZINC00046393

 MMsINC code: MMs00584746
Type: Neutral
Formula: C20H16N2OS
SMILES:   S=C(Nc1ccc(cc1)C(=O)c1ccccc1)Nc1ccccc1
InChI:   InChI=1/C20H16N2OS/c23-19(15-7-3-1-4-8-15)16-11-13-18(14-12-16)22-20(24)21-17-9-5-2-6-10-17/h1-14H,(H2,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.427 g/mol  logS: -6.5415  SlogP: 4.7265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541789  Sterimol/B1: 3.0165  Sterimol/B2: 3.8235  Sterimol/B3: 4.20544
  Sterimol/B4: 5.63182  Sterimol/L: 19.09 
 
 Surface and Volume Properties
  Accessible surface: 588.758  Positive charged surface: 310.723  Negative charged surface: 278.035  Volume: 319.125
  Hydrophobic surface: 470.395  Hydrophilic surface: 118.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.