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ENAMINE-ZINC03426828

 MMsINC code: MMs01435072
Type: Neutral
Formula: C10H18N3S+
SMILES:   s1cc(nc1N)C[NH+]1CCC(CC1)C
InChI:   InChI=1/C10H17N3S/c1-8-2-4-13(5-3-8)6-9-7-14-10(11)12-9/h7-8H,2-6H2,1H3,(H2,11,12)/p+1

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Potential Energy
Epot(MMFF94)=1.16906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.341 g/mol  logS: -1.84648  SlogP: 0.8065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905916  Sterimol/B1: 2.73414  Sterimol/B2: 3.10105  Sterimol/B3: 3.69012
  Sterimol/B4: 5.1624  Sterimol/L: 13.3392 
 
 Surface and Volume Properties
  Accessible surface: 437.103  Positive charged surface: 323.192  Negative charged surface: 113.911  Volume: 213.875
  Hydrophobic surface: 307.179  Hydrophilic surface: 129.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01435073
ENAMINE-ZINC03426828