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PUBCHEM-ZINC03711101

 MMsINC code: MMs03054144
Type: Neutral
Formula: C8H14N2S
SMILES:   s1cc(nc1CNC)C(C)C
InChI:   InChI=1/C8H14N2S/c1-6(2)7-5-11-8(10-7)4-9-3/h5-6,9H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.28 g/mol  logS: -0.54376  SlogP: 2.2523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959306  Sterimol/B1: 2.32741  Sterimol/B2: 3.29065  Sterimol/B3: 3.54297
  Sterimol/B4: 4.94297  Sterimol/L: 12.2195 
 
 Surface and Volume Properties
  Accessible surface: 391.295  Positive charged surface: 276.34  Negative charged surface: 114.955  Volume: 177.5
  Hydrophobic surface: 311.046  Hydrophilic surface: 80.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03054145
PUBCHEM-ZINC03711101