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CHEMBRIDGE-ZINC01786778

 MMsINC code: MMs00697500
Type: Neutral
Formula: C15H21N2S2+
SMILES:   s1c2c(nc1SCCC[NH+]1CCCCC1)cccc2
InChI:   InChI=1/C15H20N2S2/c1-4-9-17(10-5-1)11-6-12-18-15-16-13-7-2-3-8-14(13)19-15/h2-3,7-8H,1,4-6,9-12H2/p+1

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Potential Energy
Epot(MMFF94)=19.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.479 g/mol  logS: -4.52255  SlogP: 2.8473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250015  Sterimol/B1: 2.42767  Sterimol/B2: 2.91451  Sterimol/B3: 3.6032
  Sterimol/B4: 5.93534  Sterimol/L: 18.7856 
 
 Surface and Volume Properties
  Accessible surface: 555.355  Positive charged surface: 372.904  Negative charged surface: 182.451  Volume: 291.75
  Hydrophobic surface: 476.776  Hydrophilic surface: 78.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00697501
CHEMBRIDGE-ZINC01786778