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ASINEX-ZINC06681765

 MMsINC code: MMs00445243
Type: Ionized
Formula: C18H19N2O5S2-
SMILES:   s1cc(S(=O)(=O)N2CCC(CC2)C(=O)[O-])cc1C(=O)Nc1ccccc1C
InChI:   InChI=1/C18H20N2O5S2/c1-12-4-2-3-5-15(12)19-17(21)16-10-14(11-26-16)27(24,25)20-8-6-13(7-9-20)18(22)23/h2-5,10-11,13H,6-9H2,1H3,(H,19,21)(H,22,23)/p-1

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Potential Energy
Epot(MMFF94)=32.3801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.491 g/mol  logS: -3.80072  SlogP: 1.45942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734394  Sterimol/B1: 3.25225  Sterimol/B2: 3.27945  Sterimol/B3: 5.25274
  Sterimol/B4: 7.38817  Sterimol/L: 17.2035 
 
 Surface and Volume Properties
  Accessible surface: 619.414  Positive charged surface: 315.833  Negative charged surface: 303.581  Volume: 350.5
  Hydrophobic surface: 439.576  Hydrophilic surface: 179.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00445242
ASINEX-ZINC06681765