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ASINEX-ZINC01325243

 MMsINC code: MMs00234849
Type: Ionized
Formula: C17H23N2O6S2-
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)[O-])c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChI:   InChI=1/C17H24N2O6S2/c20-17(21)14-5-4-12-19(13-14)27(24,25)16-8-6-15(7-9-16)26(22,23)18-10-2-1-3-11-18/h6-9,14H,1-5,10-13H2,(H,20,21)/p-1/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.69775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.511 g/mol  logS: -2.5313  SlogP: 0.0118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105193  Sterimol/B1: 4.24191  Sterimol/B2: 4.52719  Sterimol/B3: 5.15219
  Sterimol/B4: 5.17436  Sterimol/L: 15.6387 
 
 Surface and Volume Properties
  Accessible surface: 601.134  Positive charged surface: 359.131  Negative charged surface: 242.003  Volume: 354
  Hydrophobic surface: 392.4  Hydrophilic surface: 208.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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MMs00234848
ASINEX-ZINC01325243