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PUBCHEM-ZINC03078615

 MMsINC code: MMs02990718
Type: Neutral
Formula: C6H8N2OS
SMILES:   s1c(C)c(nc1NC=O)C
InChI:   InChI=1/C6H8N2OS/c1-4-5(2)10-6(8-4)7-3-9/h3H,1-2H3,(H,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.209 g/mol  logS: -1.5814  SlogP: 1.32824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293679  Sterimol/B1: 2.28952  Sterimol/B2: 2.51214  Sterimol/B3: 2.51324
  Sterimol/B4: 5.80692  Sterimol/L: 10.7034 
 
 Surface and Volume Properties
  Accessible surface: 332.144  Positive charged surface: 205.39  Negative charged surface: 126.754  Volume: 142.25
  Hydrophobic surface: 229.73  Hydrophilic surface: 102.414
 
 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: no related molecules available.