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PUBCHEM-ZINC02869594

 MMsINC code: MMs02948150
Type: Neutral
Formula: C23H25ClN2O4S
SMILES:   Clc1ccc(cc1)COc1ccc(cc1OC)CNCCc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C23H25ClN2O4S/c1-29-23-14-19(6-11-22(23)30-16-18-2-7-20(24)8-3-18)15-26-13-12-17-4-9-21(10-5-17)31(25,27)28/h2-11,14,26H,12-13,15-16H2,1H3,(H2,25,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.982 g/mol  logS: -5.78431  SlogP: 4.44007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298342  Sterimol/B1: 2.31393  Sterimol/B2: 3.83741  Sterimol/B3: 4.0828
  Sterimol/B4: 7.56734  Sterimol/L: 25.9684 
 
 Surface and Volume Properties
  Accessible surface: 792.999  Positive charged surface: 460.262  Negative charged surface: 332.736  Volume: 419.125
  Hydrophobic surface: 623.573  Hydrophilic surface: 169.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02948151
PUBCHEM-ZINC02869594