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CHEMSTAR-ZINC04144979

 MMsINC code: MMs01108650
Type: Neutral
Formula: C12H18N2O2S
SMILES:   S(=O)(=O)(N\N=C(/CC(C)C)\C)c1ccccc1
InChI:   InChI=1/C12H18N2O2S/c1-10(2)9-11(3)13-14-17(15,16)12-7-5-4-6-8-12/h4-8,10,14H,9H2,1-3H3/b13-11+

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Potential Energy
Epot(MMFF94)=68.2387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.354 g/mol  logS: -3.29047  SlogP: 2.3869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121616  Sterimol/B1: 2.97143  Sterimol/B2: 3.10466  Sterimol/B3: 4.95068
  Sterimol/B4: 5.92756  Sterimol/L: 13.8849 
 
 Surface and Volume Properties
  Accessible surface: 493.696  Positive charged surface: 284.933  Negative charged surface: 208.763  Volume: 244.875
  Hydrophobic surface: 374.505  Hydrophilic surface: 119.191
 
 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.