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CHEMDIV-ZINC06797669

 MMsINC code: MMs01026137
Type: Neutral
Formula: C19H24ClN2S+
SMILES:   Clc1ccc(N2CC[NH+](CC2)Cc2c3CCCCc3sc2)cc1
InChI:   InChI=1/C19H23ClN2S/c20-16-5-7-17(8-6-16)22-11-9-21(10-12-22)13-15-14-23-19-4-2-1-3-18(15)19/h5-8,14H,1-4,9-13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.934 g/mol  logS: -4.57938  SlogP: 3.45174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720003  Sterimol/B1: 2.91414  Sterimol/B2: 3.41736  Sterimol/B3: 4.11794
  Sterimol/B4: 6.29867  Sterimol/L: 18.4726 
 
 Surface and Volume Properties
  Accessible surface: 603.997  Positive charged surface: 389.748  Negative charged surface: 214.249  Volume: 340.75
  Hydrophobic surface: 577.592  Hydrophilic surface: 26.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs01026138
CHEMDIV-ZINC06797669