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ASINEX-ZINC06680499

 MMsINC code: MMs00444299
Type: Ionized
Formula: C18H19N2O5S2-
SMILES:   s1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1cc(ccc1C)C(=O)[O-]
InChI:   InChI=1/C18H20N2O5S2/c1-12-5-6-13(18(22)23)9-15(12)19-17(21)16-10-14(11-26-16)27(24,25)20-7-3-2-4-8-20/h5-6,9-11H,2-4,7-8H2,1H3,(H,19,21)(H,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.491 g/mol  logS: -4.21957  SlogP: 1.84692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530682  Sterimol/B1: 2.0042  Sterimol/B2: 3.05227  Sterimol/B3: 5.45799
  Sterimol/B4: 8.091  Sterimol/L: 17.4308 
 
 Surface and Volume Properties
  Accessible surface: 634.114  Positive charged surface: 325.409  Negative charged surface: 308.704  Volume: 350.875
  Hydrophobic surface: 445.433  Hydrophilic surface: 188.681
 
 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:


MMs00444298
ASINEX-ZINC06680499