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ASINEX-ZINC00063276

 MMsINC code: MMs00067531
Type: Ionized
Formula: C12H14NO4S-
SMILES:   S(=O)(=O)(N1CCCC1C(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/p-1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.313 g/mol  logS: -2.58103  SlogP: -0.10198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192532  Sterimol/B1: 2.86925  Sterimol/B2: 3.75284  Sterimol/B3: 4.87034
  Sterimol/B4: 5.57726  Sterimol/L: 12.4609 
 
 Surface and Volume Properties
  Accessible surface: 448.227  Positive charged surface: 238.745  Negative charged surface: 209.481  Volume: 236
  Hydrophobic surface: 317.157  Hydrophilic surface: 131.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00067530
ASINEX-ZINC00063276