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PUBCHEM-ZINC03643137

 MMsINC code: MMs03032122
Type: Neutral
Formula: C8H8N2OS
SMILES:   s1nc(OC)c2c1cc(N)cc2
InChI:   InChI=1/C8H8N2OS/c1-11-8-6-3-2-5(9)4-7(6)12-10-8/h2-4H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.231 g/mol  logS: -2.01553  SlogP: 1.8871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00955106  Sterimol/B1: 2.37499  Sterimol/B2: 2.3751  Sterimol/B3: 3.34291
  Sterimol/B4: 5.03735  Sterimol/L: 11.9594 
 
 Surface and Volume Properties
  Accessible surface: 357.794  Positive charged surface: 271.496  Negative charged surface: 80.738  Volume: 163
  Hydrophobic surface: 268.863  Hydrophilic surface: 88.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.