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PUBCHEM-ZINC06223630

 MMsINC code: MMs03618695
Type: Neutral
Formula: C6H8N2OS2
SMILES:   s1cc(nc1SCC(=O)N)C
InChI:   InChI=1/C6H8N2OS2/c1-4-2-10-6(8-4)11-3-5(7)9/h2H,3H2,1H3,(H2,7,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.275 g/mol  logS: -2.4696  SlogP: 1.02892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145396  Sterimol/B1: 2.37695  Sterimol/B2: 2.51219  Sterimol/B3: 3.03202
  Sterimol/B4: 4.05766  Sterimol/L: 13.1084 
 
 Surface and Volume Properties
  Accessible surface: 370.615  Positive charged surface: 196.267  Negative charged surface: 174.348  Volume: 160.25
  Hydrophobic surface: 197.246  Hydrophilic surface: 173.369
 
 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.