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PUBCHEM-ZINC02871758

 MMsINC code: MMs02948988
Type: Neutral
Formula: C20H24ClN3O5S
SMILES:   Clc1ccc(N(S(=O)(=O)C)C(C(=O)Nc2ccccc2C(=O)NCCOC)C)cc1
InChI:   InChI=1/C20H24ClN3O5S/c1-14(24(30(3,27)28)16-10-8-15(21)9-11-16)19(25)23-18-7-5-4-6-17(18)20(26)22-12-13-29-2/h4-11,14H,12-13H2,1-3H3,(H,22,26)(H,23,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.947 g/mol  logS: -4.64514  SlogP: 2.5094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569197  Sterimol/B1: 2.6917  Sterimol/B2: 3.90539  Sterimol/B3: 5.64421
  Sterimol/B4: 7.48968  Sterimol/L: 18.8262 
 
 Surface and Volume Properties
  Accessible surface: 713.99  Positive charged surface: 417.796  Negative charged surface: 296.195  Volume: 399.75
  Hydrophobic surface: 589.596  Hydrophilic surface: 124.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.