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PUBCHEM-ZINC03709135

 MMsINC code: MMs03053056
Type: Neutral
Formula: C8H14N2S
SMILES:   s1cc(nc1C(N)C)C(C)C
InChI:   InChI=1/C8H14N2S/c1-5(2)7-4-11-8(10-7)6(3)9/h4-6H,9H2,1-3H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.28 g/mol  logS: -0.79539  SlogP: 2.3817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112801  Sterimol/B1: 2.42593  Sterimol/B2: 2.97454  Sterimol/B3: 4.05778
  Sterimol/B4: 4.79775  Sterimol/L: 11.5263 
 
 Surface and Volume Properties
  Accessible surface: 378.471  Positive charged surface: 245.411  Negative charged surface: 133.06  Volume: 174
  Hydrophobic surface: 254.539  Hydrophilic surface: 123.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.