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IFLAB-ZINC02168316

 MMsINC code: MMs01988425
Type: Neutral
Formula: C4H6N2OS
SMILES:   S=C1NCC(=O)N1C
InChI:   InChI=1/C4H6N2OS/c1-6-3(7)2-5-4(6)8/h2H2,1H3,(H,5,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.61468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.171 g/mol  logS: -1.26945  SlogP: -0.6671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775312  Sterimol/B1: 2.38308  Sterimol/B2: 2.51296  Sterimol/B3: 3.86732
  Sterimol/B4: 5.13644  Sterimol/L: 7.69327 
 
 Surface and Volume Properties
  Accessible surface: 286.687  Positive charged surface: 182.685  Negative charged surface: 104.003  Volume: 113
  Hydrophobic surface: 117.021  Hydrophilic surface: 169.666
 
 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.