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ASINEX-ZINC00287636

 MMsINC code: MMs00109480
Type: Ionized
Formula: C12H15ClNO4S-
SMILES:   Clc1ccc(S(=O)(=O)NC(C(CC)C)C(=O)[O-])cc1
InChI:   InChI=1/C12H16ClNO4S/c1-3-8(2)11(12(15)16)14-19(17,18)10-6-4-9(13)5-7-10/h4-8,11,14H,3H2,1-2H3,(H,15,16)/p-1/t8-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.774 g/mol  logS: -3.45941  SlogP: 0.7829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240955  Sterimol/B1: 2.04659  Sterimol/B2: 3.38818  Sterimol/B3: 4.02084
  Sterimol/B4: 8.03868  Sterimol/L: 12.433 
 
 Surface and Volume Properties
  Accessible surface: 480.736  Positive charged surface: 207.078  Negative charged surface: 273.657  Volume: 258.375
  Hydrophobic surface: 303.437  Hydrophilic surface: 177.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00109479
ASINEX-ZINC00287636