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PUBCHEM-ZINC01076786

 MMsINC code: MMs02765155
Type: Neutral
Formula: C22H20ClN3O5S
SMILES:   Clc1ccc(cc1S(=O)(=O)Nc1cccc(C)c1C)C(=O)Nc1cc([N+](=O)[O-])cc
c1C
InChI:   InChI=1/C22H20ClN3O5S/c1-13-5-4-6-19(15(13)3)25-32(30,31)21-11-16(8-10-18(21)23)22(27)24-20-12-17(26(28)29)9-7-14(20)2/h4-12,25H,1-3H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.937 g/mol  logS: -7.33609  SlogP: 5.22656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513718  Sterimol/B1: 2.52171  Sterimol/B2: 3.72045  Sterimol/B3: 5.47735
  Sterimol/B4: 8.63386  Sterimol/L: 17.7658 
 
 Surface and Volume Properties
  Accessible surface: 697.194  Positive charged surface: 299.345  Negative charged surface: 397.849  Volume: 402.125
  Hydrophobic surface: 523.948  Hydrophilic surface: 173.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.