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PUBCHEM-ZINC06502194

 MMsINC code: MMs03771454
Type: Ionized
Formula: C16H15ClNO4S-
SMILES:   Clc1cc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)[O-])ccc1C
InChI:   InChI=1/C16H16ClNO4S/c1-11-3-7-14(8-4-11)23(21,22)18(10-16(19)20)13-6-5-12(2)15(17)9-13/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)=64.9552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.818 g/mol  logS: -4.74727  SlogP: 1.90204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135493  Sterimol/B1: 2.42992  Sterimol/B2: 2.9494  Sterimol/B3: 4.7605
  Sterimol/B4: 9.22463  Sterimol/L: 13.814 
 
 Surface and Volume Properties
  Accessible surface: 544.72  Positive charged surface: 253.911  Negative charged surface: 290.809  Volume: 306
  Hydrophobic surface: 415.473  Hydrophilic surface: 129.247
 
 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:


MMs03771453
PUBCHEM-ZINC06502194