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NCID-ZINC01583181

 MMsINC code: MMs02240077
Type: Ionized
Formula: C17H17ClNO4S-
SMILES:   Clc1c(C)c(N(S(=O)(=O)c2ccccc2)CC(=O)[O-])c(cc1C)C
InChI:   InChI=1/C17H18ClNO4S/c1-11-9-12(2)17(13(3)16(11)18)19(10-15(20)21)24(22,23)14-7-5-4-6-8-14/h4-9H,10H2,1-3H3,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.845 g/mol  logS: -4.59429  SlogP: 2.21046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16136  Sterimol/B1: 3.25727  Sterimol/B2: 3.56933  Sterimol/B3: 4.89177
  Sterimol/B4: 7.6234  Sterimol/L: 13.8471 
 
 Surface and Volume Properties
  Accessible surface: 540.934  Positive charged surface: 252.793  Negative charged surface: 288.142  Volume: 324.5
  Hydrophobic surface: 427.263  Hydrophilic surface: 113.671
 
 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:


MMs02240076
NCID-ZINC01583181