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CHEMBRIDGE-ZINC00308916

 MMsINC code: MMs00605799
Type: Neutral
Formula: C10H10N2O2S
SMILES:   S1CCN=C1NC(=O)\C=C\c1occc1
InChI:   InChI=1/C10H10N2O2S/c13-9(12-10-11-5-7-15-10)4-3-8-2-1-6-14-8/h1-4,6H,5,7H2,(H,11,12,13)/b4-3+

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Potential Energy
Epot(MMFF94)=17.6655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.268 g/mol  logS: -3.46716  SlogP: 1.5118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0076906  Sterimol/B1: 2.38098  Sterimol/B2: 2.38313  Sterimol/B3: 3.40129
  Sterimol/B4: 3.64283  Sterimol/L: 15.1167 
 
 Surface and Volume Properties
  Accessible surface: 434.479  Positive charged surface: 253.597  Negative charged surface: 180.882  Volume: 202.875
  Hydrophobic surface: 314.923  Hydrophilic surface: 119.556
 
 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.