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CHEMDIV-ZINC02928046

 MMsINC code: MMs00892837
Type: Neutral
Formula: C18H22N2O5S2
SMILES:   s1cccc1S(=O)(=O)N1CC(CCC1)C(=O)Nc1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H22N2O5S2/c1-24-15-8-7-14(11-16(15)25-2)19-18(21)13-5-3-9-20(12-13)27(22,23)17-6-4-10-26-17/h4,6-8,10-11,13H,3,5,9,12H2,1-2H3,(H,19,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=83.7953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.515 g/mol  logS: -3.6695  SlogP: 2.8047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638515  Sterimol/B1: 2.21314  Sterimol/B2: 3.12471  Sterimol/B3: 4.95485
  Sterimol/B4: 7.83812  Sterimol/L: 18.3463 
 
 Surface and Volume Properties
  Accessible surface: 655.173  Positive charged surface: 421.058  Negative charged surface: 234.115  Volume: 358.25
  Hydrophobic surface: 549.515  Hydrophilic surface: 105.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.