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CHEMDIV-ZINC00001135

 MMsINC code: MMs00829151
Type: Neutral
Formula: C19H24ClN2S+
SMILES:   Clc1cc2N(c3c(Sc2cc1)cccc3)CCC[NH+](CC)CC
InChI:   InChI=1/C19H23ClN2S/c1-3-21(4-2)12-7-13-22-16-8-5-6-9-18(16)23-19-11-10-15(20)14-17(19)22/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.934 g/mol  logS: -5.20418  SlogP: 4.2575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649012  Sterimol/B1: 2.7687  Sterimol/B2: 4.02073  Sterimol/B3: 5.07461
  Sterimol/B4: 8.18184  Sterimol/L: 14.8541 
 
 Surface and Volume Properties
  Accessible surface: 596.938  Positive charged surface: 353.866  Negative charged surface: 243.071  Volume: 348.5
  Hydrophobic surface: 493.917  Hydrophilic surface: 103.021
 
 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


MMs00829152
CHEMDIV-ZINC00001135