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NCID-ZINC01704689

 MMsINC code: MMs02333424
Type: Neutral
Formula: C4H6N2OS
SMILES:   s1cc(nc1)CON
InChI:   InChI=1/C4H6N2OS/c5-7-1-4-2-8-3-6-4/h2-3H,1,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.171 g/mol  logS: -0.60955  SlogP: 0.7998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279726  Sterimol/B1: 2.253  Sterimol/B2: 2.35888  Sterimol/B3: 2.53194
  Sterimol/B4: 3.95873  Sterimol/L: 10.392 
 
 Surface and Volume Properties
  Accessible surface: 297.104  Positive charged surface: 181.517  Negative charged surface: 115.588  Volume: 112.875
  Hydrophobic surface: 164.808  Hydrophilic surface: 132.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.