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PUBCHEM-ZINC03620417

 MMsINC code: MMs03024072
Type: Ionized
Formula: C13H19N2OS+
SMILES:   s1nc(OCC[NH+](CC)CC)c2c1cccc2
InChI:   InChI=1/C13H18N2OS/c1-3-15(4-2)9-10-16-13-11-7-5-6-8-12(11)17-14-13/h5-8H,3-4,9-10H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=34.8191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.374 g/mol  logS: -2.82257  SlogP: 1.5998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155905  Sterimol/B1: 2.24089  Sterimol/B2: 4.44477  Sterimol/B3: 5.09134
  Sterimol/B4: 6.00053  Sterimol/L: 13.1311 
 
 Surface and Volume Properties
  Accessible surface: 489.947  Positive charged surface: 361.942  Negative charged surface: 123.157  Volume: 257.5
  Hydrophobic surface: 413.353  Hydrophilic surface: 76.594
 
 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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Parent related molecule:


MMs03024071
PUBCHEM-ZINC03620417