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PUBCHEM-ZINC05577142

 MMsINC code: MMs03312345
Type: Neutral
Formula: C15H17NO3S2
SMILES:   S(=O)(N(C)C1CCS(=O)(=O)C1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C15H17NO3S2/c1-16(14-8-9-21(18,19)11-14)20(17)15-7-6-12-4-2-3-5-13(12)10-15/h2-7,10,14H,8-9,11H2,1H3/t14-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=78.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.437 g/mol  logS: -3.78758  SlogP: 1.9813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640523  Sterimol/B1: 3.11478  Sterimol/B2: 4.1949  Sterimol/B3: 4.237
  Sterimol/B4: 4.77824  Sterimol/L: 16.2589 
 
 Surface and Volume Properties
  Accessible surface: 519.619  Positive charged surface: 288.827  Negative charged surface: 222.158  Volume: 284.75
  Hydrophobic surface: 402.153  Hydrophilic surface: 117.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.