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ASINEX-ZINC06680765

 MMsINC code: MMs00444484
Type: Neutral
Formula: C18H20N2O5S2
SMILES:   s1cc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C18H20N2O5S2/c21-17(19-14-7-5-6-13(10-14)18(22)23)16-11-15(12-26-16)27(24,25)20-8-3-1-2-4-9-20/h5-7,10-12H,1-4,8-9H2,(H,19,21)(H,22,23)

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Potential Energy
Epot(MMFF94)=68.4981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.499 g/mol  logS: -4.00042  SlogP: 3.2633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438955  Sterimol/B1: 2.12962  Sterimol/B2: 3.71281  Sterimol/B3: 5.55109
  Sterimol/B4: 5.81945  Sterimol/L: 18.5442 
 
 Surface and Volume Properties
  Accessible surface: 626.993  Positive charged surface: 344.565  Negative charged surface: 282.429  Volume: 350.75
  Hydrophobic surface: 443.046  Hydrophilic surface: 183.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00444485
ASINEX-ZINC06680765