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ENAMINE-ZINC03214649

 MMsINC code: MMs01309047
Type: Neutral
Formula: C15H13NO3S2
SMILES:   s1c2c(nc1COS(=O)(=O)c1ccc(cc1)C)cccc2
InChI:   InChI=1/C15H13NO3S2/c1-11-6-8-12(9-7-11)21(17,18)19-10-15-16-13-4-2-3-5-14(13)20-15/h2-9H,10H2,1H3

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Potential Energy
Epot(MMFF94)=52.6023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.405 g/mol  logS: -4.53888  SlogP: 3.77662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631149  Sterimol/B1: 2.36561  Sterimol/B2: 3.31459  Sterimol/B3: 4.26719
  Sterimol/B4: 7.23222  Sterimol/L: 16.4801 
 
 Surface and Volume Properties
  Accessible surface: 542.494  Positive charged surface: 254.538  Negative charged surface: 287.957  Volume: 274.5
  Hydrophobic surface: 442.964  Hydrophilic surface: 99.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.