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ENAMINE-ZINC06086130

 MMsINC code: MMs01655031
Type: Ionized
Formula: C16H15ClNO4S-
SMILES:   Clc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cc(C)c(cc2)C)cc1
InChI:   InChI=1/C16H16ClNO4S/c1-11-3-6-14(9-12(11)2)18(10-16(19)20)23(21,22)15-7-4-13(17)5-8-15/h3-9H,10H2,1-2H3,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.818 g/mol  logS: -5.06072  SlogP: 1.90204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152777  Sterimol/B1: 2.64291  Sterimol/B2: 4.56781  Sterimol/B3: 5.19314
  Sterimol/B4: 7.77438  Sterimol/L: 13.1358 
 
 Surface and Volume Properties
  Accessible surface: 544.603  Positive charged surface: 242.101  Negative charged surface: 302.502  Volume: 306.125
  Hydrophobic surface: 414.282  Hydrophilic surface: 130.321
 
 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:


MMs01655030
ENAMINE-ZINC06086130