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IBS-ZINC06759399

 MMsINC code: MMs01969632
Type: Neutral
Formula: C16H22N5S+
SMILES:   s1c2c(ncnc2NCCC[NH+](C)C)c2c1nc(cc2C)C
InChI:   InChI=1/C16H21N5S/c1-10-8-11(2)20-16-12(10)13-14(22-16)15(19-9-18-13)17-6-5-7-21(3)4/h8-9H,5-7H2,1-4H3,(H,17,18,19)/p+1

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Potential Energy
Epot(MMFF94)=31.5198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.453 g/mol  logS: -4.08031  SlogP: 1.80284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169802  Sterimol/B1: 3.14652  Sterimol/B2: 3.16541  Sterimol/B3: 3.45955
  Sterimol/B4: 7.36859  Sterimol/L: 18.1333 
 
 Surface and Volume Properties
  Accessible surface: 596.353  Positive charged surface: 462.2  Negative charged surface: 128.746  Volume: 315.375
  Hydrophobic surface: 445.03  Hydrophilic surface: 151.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01969633
IBS-ZINC06759399