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ASINEX-ZINC03163092

 MMsINC code: MMs00287498
Type: Neutral
Formula: C9H10N2OS
SMILES:   s1ccnc1NC(=O)\C=C\C=C\C
InChI:   InChI=1/C9H10N2OS/c1-2-3-4-5-8(12)11-9-10-6-7-13-9/h2-7H,1H3,(H,10,11,12)/b3-2+,5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.258 g/mol  logS: -3.01769  SlogP: 2.2139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00432303  Sterimol/B1: 2.37486  Sterimol/B2: 2.37525  Sterimol/B3: 3.12019
  Sterimol/B4: 3.5117  Sterimol/L: 15.4501 
 
 Surface and Volume Properties
  Accessible surface: 412.538  Positive charged surface: 234.962  Negative charged surface: 177.576  Volume: 187.875
  Hydrophobic surface: 319.118  Hydrophilic surface: 93.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.