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PUBCHEM-ZINC01049142

 MMsINC code: MMs02760769
Type: Neutral
Formula: C21H18ClN3O5S
SMILES:   Clc1cc([N+](=O)[O-])ccc1C(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)C)c
c1
InChI:   InChI=1/C21H18ClN3O5S/c1-24(14-15-5-3-2-4-6-15)31(29,30)18-10-7-16(8-11-18)23-21(26)19-12-9-17(25(27)28)13-20(19)22/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)=106.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.91 g/mol  logS: -6.56085  SlogP: 4.5876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331462  Sterimol/B1: 1.98002  Sterimol/B2: 3.35023  Sterimol/B3: 4.36746
  Sterimol/B4: 7.33711  Sterimol/L: 22.3078 
 
 Surface and Volume Properties
  Accessible surface: 684.942  Positive charged surface: 321.207  Negative charged surface: 363.735  Volume: 390.125
  Hydrophobic surface: 522.132  Hydrophilic surface: 162.81
 
 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.