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PUBCHEM-ZINC02193141

 MMsINC code: MMs02883997
Type: Neutral
Formula: C21H25ClN2OS
SMILES:   Clc1cc2CC(NCCCN3CCOCC3)c3c(Sc2cc1)cccc3
InChI:   InChI=1/C21H25ClN2OS/c22-17-6-7-20-16(14-17)15-19(18-4-1-2-5-21(18)26-20)23-8-3-9-24-10-12-25-13-11-24/h1-2,4-7,14,19,23H,3,8-13,15H2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.963 g/mol  logS: -5.27994  SlogP: 4.49577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371506  Sterimol/B1: 2.66916  Sterimol/B2: 2.70964  Sterimol/B3: 4.3718
  Sterimol/B4: 10.7639  Sterimol/L: 17.2783 
 
 Surface and Volume Properties
  Accessible surface: 654.708  Positive charged surface: 414.564  Negative charged surface: 240.144  Volume: 370.125
  Hydrophobic surface: 597.048  Hydrophilic surface: 57.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02883998
PUBCHEM-ZINC02193141