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NCID-ZINC01649722

 MMsINC code: MMs02289645
Type: Neutral
Formula: C12H12N2O2S
SMILES:   S(C)C=1NC(=O)/C(/N=1)=C/c1ccc(OC)cc1
InChI:   InChI=1/C12H12N2O2S/c1-16-9-5-3-8(4-6-9)7-10-11(15)14-12(13-10)17-2/h3-7H,1-2H3,(H,13,14,15)/b10-7-

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Potential Energy
Epot(MMFF94)=53.2166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.306 g/mol  logS: -3.83152  SlogP: 1.8849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107557  Sterimol/B1: 2.38535  Sterimol/B2: 2.48762  Sterimol/B3: 4.67671
  Sterimol/B4: 5.64839  Sterimol/L: 13.9614 
 
 Surface and Volume Properties
  Accessible surface: 462.775  Positive charged surface: 272.001  Negative charged surface: 190.774  Volume: 229.125
  Hydrophobic surface: 309.168  Hydrophilic surface: 153.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.