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PUBCHEM-ZINC06437543

 MMsINC code: MMs03728030
Type: Neutral
Formula: C10H10N2OS
SMILES:   S1C(C)C(=NNC1=O)c1ccccc1
InChI:   InChI=1/C10H10N2OS/c1-7-9(11-12-10(13)14-7)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=62.7248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.269 g/mol  logS: -3.59294  SlogP: 2.2356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066374  Sterimol/B1: 2.11171  Sterimol/B2: 2.39872  Sterimol/B3: 4.55148
  Sterimol/B4: 5.36971  Sterimol/L: 12.5361 
 
 Surface and Volume Properties
  Accessible surface: 390.549  Positive charged surface: 191.203  Negative charged surface: 199.346  Volume: 190.625
  Hydrophobic surface: 232.555  Hydrophilic surface: 157.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.