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ASINEX-ZINC00168779

 MMsINC code: MMs00083543
Type: Ionized
Formula: C12H14NO4S-
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C12H15NO4S/c14-12(15)10-6-8-13(9-7-10)18(16,17)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.313 g/mol  logS: -1.86359  SlogP: -0.1628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.40053  Sterimol/B1: 3.58716  Sterimol/B2: 3.67247  Sterimol/B3: 3.68547
  Sterimol/B4: 6.13556  Sterimol/L: 10.3208 
 
 Surface and Volume Properties
  Accessible surface: 427.406  Positive charged surface: 235.363  Negative charged surface: 192.042  Volume: 235
  Hydrophobic surface: 283.051  Hydrophilic surface: 144.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00083542
ASINEX-ZINC00168779