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ASINEX-ZINC04129565

 MMsINC code: MMs00306772
Type: Neutral
Formula: C14H12N4O3S
SMILES:   S(Oc1cc(-n2nnnc2)ccc1)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C14H12N4O3S/c1-11-5-7-14(8-6-11)22(19,20)21-13-4-2-3-12(9-13)18-10-15-16-17-18/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.341 g/mol  logS: -3.62458  SlogP: 1.73842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900249  Sterimol/B1: 2.89729  Sterimol/B2: 3.34933  Sterimol/B3: 4.28188
  Sterimol/B4: 7.50958  Sterimol/L: 12.5759 
 
 Surface and Volume Properties
  Accessible surface: 492.424  Positive charged surface: 222  Negative charged surface: 237.122  Volume: 268.375
  Hydrophobic surface: 383.115  Hydrophilic surface: 109.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.