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CHEMDIV-ZINC06819016

 MMsINC code: MMs01042525
Type: Neutral
Formula: C18H22N2O4S2
SMILES:   s1cccc1S(=O)(=O)N1CC(CCC1)C(=O)Nc1cc(ccc1OC)C
InChI:   InChI=1/C18H22N2O4S2/c1-13-7-8-16(24-2)15(11-13)19-18(21)14-5-3-9-20(12-14)26(22,23)17-6-4-10-25-17/h4,6-8,10-11,14H,3,5,9,12H2,1-2H3,(H,19,21)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=73.7962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.516 g/mol  logS: -4.09304  SlogP: 3.10452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653164  Sterimol/B1: 2.12661  Sterimol/B2: 2.91416  Sterimol/B3: 5.10272
  Sterimol/B4: 8.39765  Sterimol/L: 17.3312 
 
 Surface and Volume Properties
  Accessible surface: 644.4  Positive charged surface: 391.964  Negative charged surface: 252.436  Volume: 350.75
  Hydrophobic surface: 556.102  Hydrophilic surface: 88.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.