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ASINEX-ZINC00078993

 MMsINC code: MMs00070752
Type: Neutral
Formula: C16H10N2S
SMILES:   s1c2c(nc1-c1nc3c(cc1)cccc3)cccc2
InChI:   InChI=1/C16H10N2S/c1-2-6-12-11(5-1)9-10-14(17-12)16-18-13-7-3-4-8-15(13)19-16/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.336 g/mol  logS: -5.31299  SlogP: 4.5115  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.45869e-07  Sterimol/B1: 2.17796  Sterimol/B2: 2.19204  Sterimol/B3: 3.69876
  Sterimol/B4: 4.81529  Sterimol/L: 16.148 
 
 Surface and Volume Properties
  Accessible surface: 482.557  Positive charged surface: 237.48  Negative charged surface: 239.542  Volume: 248.625
  Hydrophobic surface: 430.039  Hydrophilic surface: 52.518
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.