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ASINEX-ZINC00812327

 MMsINC code: MMs00175986
Type: Neutral
Formula: C19H22N2O5S2
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)c1ccccc1N(S(=O)(=O)C)C
InChI:   InChI=1/C19H22N2O5S2/c1-21(28(3,24)25)14-10-6-4-8-12(14)17(22)20-18-16(19(23)26-2)13-9-5-7-11-15(13)27-18/h4,6,8,10H,5,7,9,11H2,1-3H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=101.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.526 g/mol  logS: -4.70398  SlogP: 3.06154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063054  Sterimol/B1: 2.31662  Sterimol/B2: 3.14299  Sterimol/B3: 5.6353
  Sterimol/B4: 8.05191  Sterimol/L: 15.7393 
 
 Surface and Volume Properties
  Accessible surface: 646.516  Positive charged surface: 425.086  Negative charged surface: 221.43  Volume: 368.875
  Hydrophobic surface: 553.297  Hydrophilic surface: 93.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.