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PUBCHEM-ZINC01144692

 MMsINC code: MMs02778559
Type: Neutral
Formula: C20H15ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)c2ccc(cc2)C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1
InChI:   InChI=1/C20H15ClN2O5S/c1-13-2-7-16(23(25)26)12-19(13)22-20(24)14-3-8-17(9-4-14)29(27,28)18-10-5-15(21)6-11-18/h2-12H,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.868 g/mol  logS: -7.00441  SlogP: 4.64172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564038  Sterimol/B1: 2.23524  Sterimol/B2: 4.56736  Sterimol/B3: 5.00221
  Sterimol/B4: 7.86928  Sterimol/L: 19.0301 
 
 Surface and Volume Properties
  Accessible surface: 657.566  Positive charged surface: 249.903  Negative charged surface: 407.663  Volume: 359.75
  Hydrophobic surface: 489.731  Hydrophilic surface: 167.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.