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NCID-ZINC01855749

 MMsINC code: MMs02371954
Type: Neutral
Formula: C9H10N2O2S
SMILES:   S1CC(=O)Nc2c1cc(OC)cc2N
InChI:   InChI=1/C9H10N2O2S/c1-13-5-2-6(10)9-7(3-5)14-4-8(12)11-9/h2-3H,4,10H2,1H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=63.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.257 g/mol  logS: -2.52847  SlogP: 1.3216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275591  Sterimol/B1: 2.78592  Sterimol/B2: 2.84966  Sterimol/B3: 3.8357
  Sterimol/B4: 4.90798  Sterimol/L: 12.5003 
 
 Surface and Volume Properties
  Accessible surface: 382.9  Positive charged surface: 253.741  Negative charged surface: 129.159  Volume: 184.625
  Hydrophobic surface: 215.115  Hydrophilic surface: 167.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.