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ASINEX-ZINC00150154

 MMsINC code: MMs00082858
Type: Neutral
Formula: C14H12N4O3S2
SMILES:   s1c2cc(S(=O)(=O)NC)ccc2nc1NC(=O)c1ccncc1
InChI:   InChI=1/C14H12N4O3S2/c1-15-23(20,21)10-2-3-11-12(8-10)22-14(17-11)18-13(19)9-4-6-16-7-5-9/h2-8,15H,1H3,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.407 g/mol  logS: -3.22156  SlogP: 1.8517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270265  Sterimol/B1: 2.44661  Sterimol/B2: 2.55122  Sterimol/B3: 4.75426
  Sterimol/B4: 5.62062  Sterimol/L: 17.2177 
 
 Surface and Volume Properties
  Accessible surface: 557.841  Positive charged surface: 331.353  Negative charged surface: 226.488  Volume: 286.875
  Hydrophobic surface: 380.607  Hydrophilic surface: 177.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.