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ASINEX-ZINC00754474

 MMsINC code: MMs00156996
Type: Ionized
Formula: C16H16NO4S2-
SMILES:   s1c2c(CCCC2)c(C(=O)[O-])c1NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C16H17NO4S2/c1-10-6-8-11(9-7-10)23(20,21)17-15-14(16(18)19)12-4-2-3-5-13(12)22-15/h6-9,17H,2-5H2,1H3,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.35217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.439 g/mol  logS: -4.80431  SlogP: 2.09956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268701  Sterimol/B1: 2.11271  Sterimol/B2: 4.24141  Sterimol/B3: 4.8833
  Sterimol/B4: 8.41771  Sterimol/L: 12.0096 
 
 Surface and Volume Properties
  Accessible surface: 520.414  Positive charged surface: 290.759  Negative charged surface: 229.655  Volume: 300.25
  Hydrophobic surface: 382.316  Hydrophilic surface: 138.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00156995
ASINEX-ZINC00754474