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ACROSORGANICS-ZINC02565975

 MMsINC code: MMs00014415
Type: Neutral
Formula: C6H6N4O2S
SMILES:   S(=O)(=O)(n1ccnc1)n1ccnc1
InChI:   InChI=1/C6H6N4O2S/c11-13(12,9-3-1-7-5-9)10-4-2-8-6-10/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.206 g/mol  logS: -0.51069  SlogP: -0.2792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179222  Sterimol/B1: 2.09874  Sterimol/B2: 3.61126  Sterimol/B3: 4.03407
  Sterimol/B4: 4.70576  Sterimol/L: 10.702 
 
 Surface and Volume Properties
  Accessible surface: 349.78  Positive charged surface: 222.118  Negative charged surface: 127.662  Volume: 156.125
  Hydrophobic surface: 216.878  Hydrophilic surface: 132.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.