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ENAMINE-ZINC02168509

 MMsINC code: MMs01248314
Type: Tautomer
Formula: C6H15N3S
SMILES:   S=C(NCCCN(C)C)N
InChI:   InChI=1/C6H15N3S/c1-9(2)5-3-4-8-6(7)10/h3-5H2,1-2H3,(H3,7,8,10)

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Potential Energy
Epot(MMFF94)=-2.22212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.273 g/mol  logS: -0.84505  SlogP: -0.2287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502278  Sterimol/B1: 2.09208  Sterimol/B2: 2.81566  Sterimol/B3: 3.25231
  Sterimol/B4: 5.49734  Sterimol/L: 12.9479 
 
 Surface and Volume Properties
  Accessible surface: 383.155  Positive charged surface: 301.996  Negative charged surface: 81.1589  Volume: 169.625
  Hydrophobic surface: 222.54  Hydrophilic surface: 160.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:


MMs01248313
ENAMINE-ZINC02168509