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NCID-ZINC05081731

 MMsINC code: MMs02437805
Type: Neutral
Formula: C12H18N2O2S
SMILES:   S(=O)(=O)(N\N=C(/C(C)(C)C)\C)c1ccccc1
InChI:   InChI=1/C12H18N2O2S/c1-10(12(2,3)4)13-14-17(15,16)11-8-6-5-7-9-11/h5-9,14H,1-4H3/b13-10+

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Potential Energy
Epot(MMFF94)=77.7164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.354 g/mol  logS: -2.66357  SlogP: 2.3869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158283  Sterimol/B1: 2.78125  Sterimol/B2: 2.96756  Sterimol/B3: 5.16525
  Sterimol/B4: 6.09688  Sterimol/L: 12.3298 
 
 Surface and Volume Properties
  Accessible surface: 472.664  Positive charged surface: 263.649  Negative charged surface: 209.015  Volume: 245.5
  Hydrophobic surface: 342.038  Hydrophilic surface: 130.626
 
 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.