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OAKWOOD-ZINC02506754

 MMsINC code: MMs02543813
Type: Neutral
Formula: C7H9NOS
SMILES:   s1c(C)c(nc1C(=O)C)C
InChI:   InChI=1/C7H9NOS/c1-4-6(3)10-7(8-4)5(2)9/h1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.221 g/mol  logS: -1.02538  SlogP: 1.96254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375942  Sterimol/B1: 2.2837  Sterimol/B2: 2.51205  Sterimol/B3: 2.51328
  Sterimol/B4: 5.83195  Sterimol/L: 10.4414 
 
 Surface and Volume Properties
  Accessible surface: 343.609  Positive charged surface: 189.668  Negative charged surface: 153.941  Volume: 148.875
  Hydrophobic surface: 285.981  Hydrophilic surface: 57.628
 
 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.