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NCID-ZINC01646240

 MMsINC code: MMs02286892
Type: Neutral
Formula: C7H16N2S
SMILES:   S(CCC(C)(C)C)C(N)=N
InChI:   InChI=1/C7H16N2S/c1-7(2,3)4-5-10-6(8)9/h4-5H2,1-3H3,(H3,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.75954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.285 g/mol  logS: -3.19234  SlogP: 2.04927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125156  Sterimol/B1: 2.33019  Sterimol/B2: 2.37471  Sterimol/B3: 4.22379
  Sterimol/B4: 4.87452  Sterimol/L: 12.1937 
 
 Surface and Volume Properties
  Accessible surface: 369.052  Positive charged surface: 236.76  Negative charged surface: 132.291  Volume: 169.25
  Hydrophobic surface: 161.22  Hydrophilic surface: 207.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.