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PUBCHEM-ZINC06691699

 MMsINC code: MMs03839250
Type: Neutral
Formula: C5H6N2OS
SMILES:   s1cc(nc1)/C(=N/O)/C
InChI:   InChI=1/C5H6N2OS/c1-4(7-8)5-2-9-3-6-5/h2-3,8H,1H3/b7-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.182 g/mol  logS: -0.53492  SlogP: 1.3413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033346  Sterimol/B1: 2.14402  Sterimol/B2: 2.18386  Sterimol/B3: 2.51477
  Sterimol/B4: 5.71756  Sterimol/L: 8.91482 
 
 Surface and Volume Properties
  Accessible surface: 300.578  Positive charged surface: 170.747  Negative charged surface: 129.831  Volume: 124.875
  Hydrophobic surface: 189.402  Hydrophilic surface: 111.176
 
 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.