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ASINEX-ZINC00090505

 MMsINC code: MMs00073243
Type: Neutral
Formula: C15H12N4O2S
SMILES:   S(C(=O)c1ccc(OC)cc1)c1nnnn1-c1ccccc1
InChI:   InChI=1/C15H12N4O2S/c1-21-13-9-7-11(8-10-13)14(20)22-15-16-17-18-19(15)12-5-3-2-4-6-12/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.353 g/mol  logS: -4.88206  SlogP: 2.6034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150304  Sterimol/B1: 2.55187  Sterimol/B2: 2.88535  Sterimol/B3: 2.99501
  Sterimol/B4: 7.27649  Sterimol/L: 16.7189 
 
 Surface and Volume Properties
  Accessible surface: 535.187  Positive charged surface: 270.742  Negative charged surface: 230.325  Volume: 279.25
  Hydrophobic surface: 448.881  Hydrophilic surface: 86.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.