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PUBCHEM-ZINC05760234

 MMsINC code: MMs03373726
Type: Ionized
Formula: C9H22N3S+
SMILES:   S(CC[NH+](C(C)C)C(C)C)C(N)=N
InChI:   InChI=1/C9H21N3S/c1-7(2)12(8(3)4)5-6-13-9(10)11/h7-8H,5-6H2,1-4H3,(H3,10,11)/p+1

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Potential Energy
Epot(MMFF94)=0.641482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.362 g/mol  logS: -2.30004  SlogP: 0.31477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163799  Sterimol/B1: 2.23131  Sterimol/B2: 2.9429  Sterimol/B3: 4.8169
  Sterimol/B4: 6.13489  Sterimol/L: 13.1312 
 
 Surface and Volume Properties
  Accessible surface: 439.123  Positive charged surface: 311.798  Negative charged surface: 127.325  Volume: 225.375
  Hydrophobic surface: 215.708  Hydrophilic surface: 223.415
 
 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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Parent related molecule:


MMs03373725
PUBCHEM-ZINC05760234