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ENAMINE-ZINC05392737

 MMsINC code: MMs01610116
Type: Neutral
Formula: C14H13ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)Nc2cc(C)c(cc2)C)cc1[N+](=O)[O-]
InChI:   InChI=1/C14H13ClN2O4S/c1-9-3-4-11(7-10(9)2)16-22(20,21)12-5-6-13(15)14(8-12)17(18)19/h3-8,16H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.787 g/mol  logS: -5.51908  SlogP: 3.66584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249225  Sterimol/B1: 3.64316  Sterimol/B2: 4.43082  Sterimol/B3: 4.89517
  Sterimol/B4: 6.41931  Sterimol/L: 12.778 
 
 Surface and Volume Properties
  Accessible surface: 517.173  Positive charged surface: 218.792  Negative charged surface: 298.381  Volume: 278.75
  Hydrophobic surface: 368.657  Hydrophilic surface: 148.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.