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CHEMBLOCK-ZINC00096034

 MMsINC code: MMs00497176
Type: Neutral
Formula: C20H16N2S2
SMILES:   s1c2cc(ccc2nc1-c1ccc(\N=C\c2sccc2C)cc1)C
InChI:   InChI=1/C20H16N2S2/c1-13-3-8-17-18(11-13)24-20(22-17)15-4-6-16(7-5-15)21-12-19-14(2)9-10-23-19/h3-12H,1-2H3/b21-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.494 g/mol  logS: -7.12145  SlogP: 6.39224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133881  Sterimol/B1: 3.0418  Sterimol/B2: 3.08858  Sterimol/B3: 3.13586
  Sterimol/B4: 5.25581  Sterimol/L: 20.7156 
 
 Surface and Volume Properties
  Accessible surface: 628.89  Positive charged surface: 318.509  Negative charged surface: 310.381  Volume: 332
  Hydrophobic surface: 588.368  Hydrophilic surface: 40.522
 
 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.