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ACROSORGANICS-ZINC00388189

 MMsINC code: MMs00006893
Type: Neutral
Formula: C9H9NOS
SMILES:   s1c2cc(OC)ccc2nc1C
InChI:   InChI=1/C9H9NOS/c1-6-10-8-4-3-7(11-2)5-9(8)12-6/h3-5H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.243 g/mol  logS: -2.11266  SlogP: 2.61332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153283  Sterimol/B1: 2.3759  Sterimol/B2: 2.512  Sterimol/B3: 3.83889
  Sterimol/B4: 4.01865  Sterimol/L: 12.9942 
 
 Surface and Volume Properties
  Accessible surface: 370.856  Positive charged surface: 228.494  Negative charged surface: 142.362  Volume: 168.625
  Hydrophobic surface: 337.184  Hydrophilic surface: 33.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.