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KEYORGANICS-ZINC01393460

 MMsINC code: MMs02101413
Type: Neutral
Formula: C21H16N2S
SMILES:   S(c1ccccc1)c1nnc(c2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C21H16N2S/c1-3-9-16(10-4-1)15-20-18-13-7-8-14-19(18)21(23-22-20)24-17-11-5-2-6-12-17/h1-14H,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.439 g/mol  logS: -7.10981  SlogP: 5.37177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104128  Sterimol/B1: 2.7621  Sterimol/B2: 3.16643  Sterimol/B3: 5.10678
  Sterimol/B4: 9.0561  Sterimol/L: 14.7102 
 
 Surface and Volume Properties
  Accessible surface: 580.467  Positive charged surface: 298.6  Negative charged surface: 272.194  Volume: 323.5
  Hydrophobic surface: 528.911  Hydrophilic surface: 51.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.