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ACROSORGANICS-ZINC00058273

 MMsINC code: MMs00003589
Type: Neutral
Formula: C8H8N2OS
SMILES:   Sc1[nH]c2c(n1)cc(OC)cc2
InChI:   InChI=1/C8H8N2OS/c1-11-5-2-3-6-7(4-5)10-8(12)9-6/h2-4H,1H3,(H2,9,10,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.231 g/mol  logS: -3.47468  SlogP: 1.8602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019068  Sterimol/B1: 2.39121  Sterimol/B2: 2.58872  Sterimol/B3: 3.70201
  Sterimol/B4: 4.1895  Sterimol/L: 13.2152 
 
 Surface and Volume Properties
  Accessible surface: 368.443  Positive charged surface: 219.801  Negative charged surface: 148.643  Volume: 161.625
  Hydrophobic surface: 235.259  Hydrophilic surface: 133.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.