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PUBCHEM-ZINC06068975

 MMsINC code: MMs03521890
Type: Neutral
Formula: C8H7NOS
SMILES:   s1cc2c(cnc(C)c2O)c1
InChI:   InChI=1/C8H7NOS/c1-5-8(10)7-4-11-3-6(7)2-9-5/h2-4,10H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.216 g/mol  logS: -1.60981  SlogP: 2.31032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255256  Sterimol/B1: 2.22175  Sterimol/B2: 2.51652  Sterimol/B3: 3.87015
  Sterimol/B4: 4.58906  Sterimol/L: 10.3442 
 
 Surface and Volume Properties
  Accessible surface: 334.964  Positive charged surface: 179.953  Negative charged surface: 144.468  Volume: 150
  Hydrophobic surface: 283.457  Hydrophilic surface: 51.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.