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ASINEX-ZINC00309696

MMsINC code: MMs00115811

Type: Neutral
Formula: C10H10N2OS
SMILES:   S1CCN=C1NC(=O)c1ccccc1
InChI:   InChI=1/C10H10N2OS/c13-9(8-4-2-1-3-5-8)12-10-11-6-7-14-10/h1-5H,6-7H2,(H,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.7173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.269 g/mol  logS: -3.20977  SlogP: 1.5192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109807  Sterimol/B1: 2.37991  Sterimol/B2: 2.38317  Sterimol/B3: 3.55521
  Sterimol/B4: 4.07164  Sterimol/L: 13.4172 
 
 Surface and Volume Properties
  Accessible surface: 403.278  Positive charged surface: 243.885  Negative charged surface: 159.392  Volume: 190.75
  Hydrophobic surface: 299.558  Hydrophilic surface: 103.72
 
 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.