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PUBCHEM-ZINC00330660

 MMsINC code: MMs02656527
Type: Neutral
Formula: C6H10N2S
SMILES:   s1c(cnc1NC)CC
InChI:   InChI=1/C6H10N2S/c1-3-5-4-8-6(7-2)9-5/h4H,3H2,1-2H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.3361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.226 g/mol  logS: -1.16787  SlogP: 1.74717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635903  Sterimol/B1: 2.14834  Sterimol/B2: 3.32898  Sterimol/B3: 3.49865
  Sterimol/B4: 3.80372  Sterimol/L: 11.9904 
 
 Surface and Volume Properties
  Accessible surface: 338.345  Positive charged surface: 260.356  Negative charged surface: 77.9885  Volume: 141.5
  Hydrophobic surface: 269.521  Hydrophilic surface: 68.824
 
 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.