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PUBCHEM-ZINC05760234

 MMsINC code: MMs03373725
Type: Neutral
Formula: C9H21N3S
SMILES:   S(CCN(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)

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Potential Energy
Epot(MMFF94)=39.6279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.354 g/mol  logS: -2.32443  SlogP: 1.73187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148735  Sterimol/B1: 2.36839  Sterimol/B2: 3.20326  Sterimol/B3: 4.59155
  Sterimol/B4: 5.80697  Sterimol/L: 13.1532 
 
 Surface and Volume Properties
  Accessible surface: 426.02  Positive charged surface: 295.51  Negative charged surface: 130.509  Volume: 215.125
  Hydrophobic surface: 203.236  Hydrophilic surface: 222.784
 
 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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Ions/Tautomers related molecules


MMs03373726
PUBCHEM-ZINC05760234