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ASINEX-ZINC04487535

 MMsINC code: MMs00341148
Type: Neutral
Formula: C10H8N4OS
SMILES:   S1c2n(N=C1\C=C\c1occc1)c(nn2)C
InChI:   InChI=1/C10H8N4OS/c1-7-11-12-10-14(7)13-9(16-10)5-4-8-3-2-6-15-8/h2-6H,1H3/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.267 g/mol  logS: -3.66524  SlogP: 2.16022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00423011  Sterimol/B1: 2.17645  Sterimol/B2: 2.46475  Sterimol/B3: 2.51229
  Sterimol/B4: 5.484  Sterimol/L: 15.3151 
 
 Surface and Volume Properties
  Accessible surface: 438.824  Positive charged surface: 196.738  Negative charged surface: 242.086  Volume: 206.75
  Hydrophobic surface: 342.026  Hydrophilic surface: 96.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.