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PUBCHEM-ZINC01122104

 MMsINC code: MMs02774612
Type: Neutral
Formula: C21H18ClN3O5S
SMILES:   Clc1ccccc1CN(S(=O)(=O)C)c1ccc(cc1)C(=O)Nc1cc([N+](=O)[O-])cc
c1
InChI:   InChI=1/C21H18ClN3O5S/c1-31(29,30)24(14-16-5-2-3-8-20(16)22)18-11-9-15(10-12-18)21(26)23-17-6-4-7-19(13-17)25(27)28/h2-13H,14H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.91 g/mol  logS: -6.56085  SlogP: 4.7331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802092  Sterimol/B1: 2.90094  Sterimol/B2: 3.52457  Sterimol/B3: 5.12976
  Sterimol/B4: 7.20232  Sterimol/L: 19.6112 
 
 Surface and Volume Properties
  Accessible surface: 652.918  Positive charged surface: 288.441  Negative charged surface: 364.476  Volume: 385.75
  Hydrophobic surface: 468.131  Hydrophilic surface: 184.787
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.