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ASINEX-ZINC06679711

 MMsINC code: MMs00443712
Type: Neutral
Formula: C18H20N2O5S2
SMILES:   s1c(C)c(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1cc(ccc1C)C(O)=O
InChI:   InChI=1/C18H20N2O5S2/c1-11-5-6-13(18(22)23)9-14(11)19-17(21)15-10-16(12(2)26-15)27(24,25)20-7-3-4-8-20/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,21)(H,22,23)

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Potential Energy
Epot(MMFF94)=70.7842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.499 g/mol  logS: -4.07074  SlogP: 3.09994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648618  Sterimol/B1: 2.05025  Sterimol/B2: 3.95339  Sterimol/B3: 4.77888
  Sterimol/B4: 7.9234  Sterimol/L: 18.0581 
 
 Surface and Volume Properties
  Accessible surface: 632.417  Positive charged surface: 352.368  Negative charged surface: 280.049  Volume: 350.75
  Hydrophobic surface: 447.753  Hydrophilic surface: 184.664
 
 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


MMs00443713
ASINEX-ZINC06679711