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NCID-ZINC04768945

 MMsINC code: MMs02401668
Type: Neutral
Formula: C4H8N2OS
SMILES:   S(CC(=O)C)C(N)=N
InChI:   InChI=1/C4H8N2OS/c1-3(7)2-8-4(5)6/h2H2,1H3,(H3,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.8665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.187 g/mol  logS: -1.45641  SlogP: 0.20207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0277522  Sterimol/B1: 1.307  Sterimol/B2: 2.3753  Sterimol/B3: 2.51295
  Sterimol/B4: 5.43252  Sterimol/L: 10.9488 
 
 Surface and Volume Properties
  Accessible surface: 307.117  Positive charged surface: 189.506  Negative charged surface: 117.612  Volume: 121.375
  Hydrophobic surface: 115.089  Hydrophilic surface: 192.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.