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OTAVA-ZINC05238670

 MMsINC code: MMs02591725
Type: Neutral
Formula: C16H15Cl2N2S+
SMILES:   Clc1cc(ccc1Cl)Cn1c2c([nH+]c1SCC)cccc2
InChI:   InChI=1/C16H14Cl2N2S/c1-2-21-16-19-14-5-3-4-6-15(14)20(16)10-11-7-8-12(17)13(18)9-11/h3-9H,2,10H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.282 g/mol  logS: -6.86103  SlogP: 5.1889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152432  Sterimol/B1: 2.37189  Sterimol/B2: 3.62551  Sterimol/B3: 3.65756
  Sterimol/B4: 10.9673  Sterimol/L: 13.3902 
 
 Surface and Volume Properties
  Accessible surface: 559.647  Positive charged surface: 281.726  Negative charged surface: 277.921  Volume: 305.25
  Hydrophobic surface: 470.511  Hydrophilic surface: 89.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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: 1
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Ions/Tautomers related molecules


MMs02591726
OTAVA-ZINC05238670