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CHEMDIV-ZINC01802225

 MMsINC code: MMs00868613
Type: Ionized
Formula: C12H13ClNO4S-
SMILES:   Clc1ccc(S(=O)(=O)N2CC(CCC2)C(=O)[O-])cc1
InChI:   InChI=1/C12H14ClNO4S/c13-10-3-5-11(6-4-10)19(17,18)14-7-1-2-9(8-14)12(15)16/h3-6,9H,1-2,7-8H2,(H,15,16)/p-1/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.758 g/mol  logS: -2.59788  SlogP: 0.4906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.356688  Sterimol/B1: 3.85975  Sterimol/B2: 3.906  Sterimol/B3: 4.89293
  Sterimol/B4: 5.41272  Sterimol/L: 11.6642 
 
 Surface and Volume Properties
  Accessible surface: 457.241  Positive charged surface: 209.55  Negative charged surface: 247.691  Volume: 251.625
  Hydrophobic surface: 311.536  Hydrophilic surface: 145.705
 
 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:


MMs00868612
CHEMDIV-ZINC01802225