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PUBCHEM-ZINC02841805

 MMsINC code: MMs02935504
Type: Neutral
Formula: C20H24Cl2N2O3S
SMILES:   Clc1cc(Cl)ccc1CNC(=O)CCc1ccc(S(=O)(=O)NCC(C)C)cc1
InChI:   InChI=1/C20H24Cl2N2O3S/c1-14(2)12-24-28(26,27)18-8-3-15(4-9-18)5-10-20(25)23-13-16-6-7-17(21)11-19(16)22/h3-4,6-9,11,14,24H,5,10,12-13H2,1-2H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.395 g/mol  logS: -5.27961  SlogP: 4.44307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351685  Sterimol/B1: 2.04005  Sterimol/B2: 3.69758  Sterimol/B3: 4.16621
  Sterimol/B4: 7.08224  Sterimol/L: 23.2299 
 
 Surface and Volume Properties
  Accessible surface: 725.721  Positive charged surface: 371.67  Negative charged surface: 354.051  Volume: 398.375
  Hydrophobic surface: 561.668  Hydrophilic surface: 164.053
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.