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PUBCHEM-ZINC01049164

 MMsINC code: MMs02760778
Type: Neutral
Formula: C21H18ClN3O5S
SMILES:   Clc1cc([N+](=O)[O-])c(cc1)C(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)C
)cc1
InChI:   InChI=1/C21H18ClN3O5S/c1-24(14-15-5-3-2-4-6-15)31(29,30)18-10-8-17(9-11-18)23-21(26)19-12-7-16(22)13-20(19)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)=103.701 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: 0.0470121  Sterimol/B1: 2.18797  Sterimol/B2: 2.87296  Sterimol/B3: 4.88342
  Sterimol/B4: 6.27412  Sterimol/L: 22.4275 
 
 Surface and Volume Properties
  Accessible surface: 689.146  Positive charged surface: 318.248  Negative charged surface: 370.898  Volume: 392
  Hydrophobic surface: 541.7  Hydrophilic surface: 147.446
 
 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.