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CHEMDIV-ZINC02620226

 MMsINC code: MMs00883676
Type: Ionized
Formula: C12H13ClNO4S-
SMILES:   Clc1ccccc1S(=O)(=O)N1CC(CCC1)C(=O)[O-]
InChI:   InChI=1/C12H14ClNO4S/c13-10-5-1-2-6-11(10)19(17,18)14-7-3-4-9(8-14)12(15)16/h1-2,5-6,9H,3-4,7-8H2,(H,15,16)/p-1/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.60464 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: 0.186649  Sterimol/B1: 3.17628  Sterimol/B2: 3.37573  Sterimol/B3: 4.8897
  Sterimol/B4: 6.43276  Sterimol/L: 12.1146 
 
 Surface and Volume Properties
  Accessible surface: 460.172  Positive charged surface: 219.657  Negative charged surface: 240.515  Volume: 250
  Hydrophobic surface: 318.032  Hydrophilic surface: 142.14
 
 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:


MMs00883675
CHEMDIV-ZINC02620226