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PUBCHEM-ZINC02745391

 MMsINC code: MMs02915362
Type: Neutral
Formula: C19H23NO4S2
SMILES:   s1c2CC(CCc2c(C(OCCC)=O)c1NS(=O)(=O)c1ccccc1)C
InChI:   InChI=1/C19H23NO4S2/c1-3-11-24-19(21)17-15-10-9-13(2)12-16(15)25-18(17)20-26(22,23)14-7-5-4-6-8-14/h4-8,13,20H,3,9-12H2,1-2H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=61.7659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.528 g/mol  logS: -5.52647  SlogP: 4.24044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168341  Sterimol/B1: 3.30424  Sterimol/B2: 3.95964  Sterimol/B3: 5.63447
  Sterimol/B4: 9.21766  Sterimol/L: 14.6407 
 
 Surface and Volume Properties
  Accessible surface: 647.99  Positive charged surface: 397.743  Negative charged surface: 250.247  Volume: 355.25
  Hydrophobic surface: 499.357  Hydrophilic surface: 148.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.