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IBS-ZINC02049192

 MMsINC code: MMs01780985
Type: Neutral
Formula: C9H20N3S+
SMILES:   S=C1NC[NH+](CN1)CCCCCC
InChI:   InChI=1/C9H19N3S/c1-2-3-4-5-6-12-7-10-9(13)11-8-12/h2-8H2,1H3,(H2,10,11,13)/p+1

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Potential Energy
Epot(MMFF94)=-77.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.346 g/mol  logS: -2.32895  SlogP: -0.1557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512005  Sterimol/B1: 3.07507  Sterimol/B2: 3.23714  Sterimol/B3: 3.60006
  Sterimol/B4: 4.09653  Sterimol/L: 16.2117 
 
 Surface and Volume Properties
  Accessible surface: 455.466  Positive charged surface: 342.223  Negative charged surface: 113.243  Volume: 212.875
  Hydrophobic surface: 272.348  Hydrophilic surface: 183.118
 
 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


MMs01780986
IBS-ZINC02049192