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PUBCHEM-ZINC04085888

 MMsINC code: MMs03089054
Type: Neutral
Formula: C8H14N2S
SMILES:   s1cc(nc1NC)C(C)(C)C
InChI:   InChI=1/C8H14N2S/c1-8(2,3)6-5-11-7(9-4)10-6/h5H,1-4H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.28 g/mol  logS: -1.57141  SlogP: 2.4823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117188  Sterimol/B1: 2.21199  Sterimol/B2: 3.7451  Sterimol/B3: 3.8753
  Sterimol/B4: 4.8919  Sterimol/L: 11.7291 
 
 Surface and Volume Properties
  Accessible surface: 376.571  Positive charged surface: 264.865  Negative charged surface: 111.706  Volume: 177.125
  Hydrophobic surface: 278.915  Hydrophilic surface: 97.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.