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PUBCHEM-ZINC04858574

 MMsINC code: MMs03179220
Type: Neutral
Formula: C24H23ClN2OS
SMILES:   Clc1cc2nc(SCC(=O)N3CCCc4c3cccc4)c3CCCCc3c2cc1
InChI:   InChI=1/C24H23ClN2OS/c25-17-11-12-19-18-8-2-3-9-20(18)24(26-21(19)14-17)29-15-23(28)27-13-5-7-16-6-1-4-10-22(16)27/h1,4,6,10-12,14H,2-3,5,7-9,13,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.98 g/mol  logS: -7.87924  SlogP: 5.83841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162259  Sterimol/B1: 2.51687  Sterimol/B2: 3.52533  Sterimol/B3: 3.8996
  Sterimol/B4: 9.36654  Sterimol/L: 17.5932 
 
 Surface and Volume Properties
  Accessible surface: 674.689  Positive charged surface: 395.966  Negative charged surface: 273.717  Volume: 393.75
  Hydrophobic surface: 610.871  Hydrophilic surface: 63.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.