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OTAVA-ZINC05010687

 MMsINC code: MMs02586858
Type: Neutral
Formula: C13H15NO4S2
SMILES:   S1CC(=O)N(C2C1CS(=O)(=O)C2)c1ccc(OC)cc1
InChI:   InChI=1/C13H15NO4S2/c1-18-10-4-2-9(3-5-10)14-11-7-20(16,17)8-12(11)19-6-13(14)15/h2-5,11-12H,6-8H2,1H3/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=99.2965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.398 g/mol  logS: -2.93209  SlogP: 0.9406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119116  Sterimol/B1: 3.14516  Sterimol/B2: 4.46414  Sterimol/B3: 4.80928
  Sterimol/B4: 5.65886  Sterimol/L: 14.1644 
 
 Surface and Volume Properties
  Accessible surface: 486.584  Positive charged surface: 287.761  Negative charged surface: 198.823  Volume: 261.25
  Hydrophobic surface: 332.829  Hydrophilic surface: 153.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.