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PUBCHEM-ZINC04198757

 MMsINC code: MMs03098314
Type: Neutral
Formula: C7H9NOS
SMILES:   s1cc(nc1C(C)C)C=O
InChI:   InChI=1/C7H9NOS/c1-5(2)7-8-6(3-9)4-10-7/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.221 g/mol  logS: -0.80937  SlogP: 2.079  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164231  Sterimol/B1: 2.35031  Sterimol/B2: 3.27159  Sterimol/B3: 3.96112
  Sterimol/B4: 4.88926  Sterimol/L: 10.9436 
 
 Surface and Volume Properties
  Accessible surface: 337.536  Positive charged surface: 198.366  Negative charged surface: 139.17  Volume: 148.75
  Hydrophobic surface: 220.336  Hydrophilic surface: 117.2
 
 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.