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ASINEX-ZINC01332841

 MMsINC code: MMs00238131
Type: Neutral
Formula: C11H13N3OS
SMILES:   S(C)c1nnc(n1C)-c1ccc(OC)cc1
InChI:   InChI=1/C11H13N3OS/c1-14-10(12-13-11(14)16-3)8-4-6-9(15-2)7-5-8/h4-7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.311 g/mol  logS: -4.23657  SlogP: 2.5718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158912  Sterimol/B1: 2.04061  Sterimol/B2: 2.11797  Sterimol/B3: 2.91551
  Sterimol/B4: 6.18249  Sterimol/L: 16.1234 
 
 Surface and Volume Properties
  Accessible surface: 446.568  Positive charged surface: 286.605  Negative charged surface: 159.963  Volume: 222.125
  Hydrophobic surface: 356.61  Hydrophilic surface: 89.958
 
 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.