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CHEMDIV-ZINC06797707

 MMsINC code: MMs01026177
Type: Neutral
Formula: C16H20ClN2S+
SMILES:   Clc1cc(N2CC[NH+](CC2)Cc2cc(sc2)C)ccc1
InChI:   InChI=1/C16H19ClN2S/c1-13-9-14(12-20-13)11-18-5-7-19(8-6-18)16-4-2-3-15(17)10-16/h2-4,9-10,12H,5-8,11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.869 g/mol  logS: -3.80396  SlogP: 2.88142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788285  Sterimol/B1: 2.36832  Sterimol/B2: 3.76387  Sterimol/B3: 5.27222
  Sterimol/B4: 5.29416  Sterimol/L: 17.2276 
 
 Surface and Volume Properties
  Accessible surface: 559.129  Positive charged surface: 327.466  Negative charged surface: 231.663  Volume: 302.5
  Hydrophobic surface: 528.041  Hydrophilic surface: 31.088
 
 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


MMs01026178
CHEMDIV-ZINC06797707