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ENAMINE-ZINC00265771

 MMsINC code: MMs01227881
Type: Ionized
Formula: C13H15ClNO4S-
SMILES:   Clc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)[O-])cc1C
InChI:   InChI=1/C13H16ClNO4S/c1-8-7-12(9(2)6-10(8)14)20(18,19)15-5-3-4-11(15)13(16)17/h6-7,11H,3-5H2,1-2H3,(H,16,17)/p-1/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.785 g/mol  logS: -3.16234  SlogP: 0.85984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175537  Sterimol/B1: 2.75738  Sterimol/B2: 3.63923  Sterimol/B3: 4.66628
  Sterimol/B4: 7.27477  Sterimol/L: 12.618 
 
 Surface and Volume Properties
  Accessible surface: 468.533  Positive charged surface: 234.009  Negative charged surface: 234.524  Volume: 267
  Hydrophobic surface: 361.802  Hydrophilic surface: 106.731
 
 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:


MMs01227880
ENAMINE-ZINC00265771