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NCID-ZINC01586335

 MMsINC code: MMs02242497
Type: Neutral
Formula: C13H19N2S2+
SMILES:   s1c2c(nc1SCC[NH+](CC)CC)cccc2
InChI:   InChI=1/C13H18N2S2/c1-3-15(4-2)9-10-16-13-14-11-7-5-6-8-12(11)17-13/h5-8H,3-4,9-10H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=30.3118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.441 g/mol  logS: -4.22105  SlogP: 2.3131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598905  Sterimol/B1: 2.03479  Sterimol/B2: 2.81197  Sterimol/B3: 5.49147
  Sterimol/B4: 5.68711  Sterimol/L: 16.6875 
 
 Surface and Volume Properties
  Accessible surface: 519.439  Positive charged surface: 319.628  Negative charged surface: 199.811  Volume: 268.875
  Hydrophobic surface: 396.246  Hydrophilic surface: 123.193
 
 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


MMs02242498
NCID-ZINC01586335