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PUBCHEM-ZINC02193140

 MMsINC code: MMs02883996
Type: Ionized
Formula: C21H27ClN2OS+2
SMILES:   Clc1cc2CC([NH2+]CCC[NH+]3CCOCC3)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/p+2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.979 g/mol  logS: -5.23116  SlogP: 2.05247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090352  Sterimol/B1: 2.76361  Sterimol/B2: 2.96069  Sterimol/B3: 5.15079
  Sterimol/B4: 8.49691  Sterimol/L: 18.3944 
 
 Surface and Volume Properties
  Accessible surface: 665.135  Positive charged surface: 434.383  Negative charged surface: 230.751  Volume: 383
  Hydrophobic surface: 575.409  Hydrophilic surface: 89.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02883995
PUBCHEM-ZINC02193140