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IBS-ZINC05025090

 MMsINC code: MMs01913247
Type: Neutral
Formula: C11H20N3S+
SMILES:   S=C1NC[NH+](CN1)CCC=1CCCCC=1
InChI:   InChI=1/C11H19N3S/c15-11-12-8-14(9-13-11)7-6-10-4-2-1-3-5-10/h4H,1-3,5-9H2,(H2,12,13,15)/p+1

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Potential Energy
Epot(MMFF94)=-68.7604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.368 g/mol  logS: -2.22166  SlogP: 0.1545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637132  Sterimol/B1: 3.1029  Sterimol/B2: 3.48005  Sterimol/B3: 3.57411
  Sterimol/B4: 3.72012  Sterimol/L: 15.7538 
 
 Surface and Volume Properties
  Accessible surface: 465.164  Positive charged surface: 341.171  Negative charged surface: 123.993  Volume: 232.875
  Hydrophobic surface: 290.376  Hydrophilic surface: 174.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01913248
IBS-ZINC05025090