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ENAMINE-ZINC02863905

 MMsINC code: MMs01288077
Type: Neutral
Formula: C12H18N2O3S
SMILES:   S(=O)(=O)(N\N=C\C(CO)(C)C)c1ccc(cc1)C
InChI:   InChI=1/C12H18N2O3S/c1-10-4-6-11(7-5-10)18(16,17)14-13-8-12(2,3)9-15/h4-8,14-15H,9H2,1-3H3/b13-8+

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Potential Energy
Epot(MMFF94)=72.2776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.353 g/mol  logS: -2.30158  SlogP: 1.27762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121632  Sterimol/B1: 2.35824  Sterimol/B2: 3.34216  Sterimol/B3: 3.73789
  Sterimol/B4: 7.60505  Sterimol/L: 13.6406 
 
 Surface and Volume Properties
  Accessible surface: 500.937  Positive charged surface: 310.677  Negative charged surface: 190.26  Volume: 253.125
  Hydrophobic surface: 332.064  Hydrophilic surface: 168.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.