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PUBCHEM-ZINC05283088

 MMsINC code: MMs03231525
Type: Neutral
Formula: C8H9NOS
SMILES:   s1cccc1C(=O)NCC=C
InChI:   InChI=1/C8H9NOS/c1-2-5-9-8(10)7-4-3-6-11-7/h2-4,6H,1,5H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.17733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.232 g/mol  logS: -1.83391  SlogP: 1.6639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290629  Sterimol/B1: 2.25919  Sterimol/B2: 3.15103  Sterimol/B3: 3.26603
  Sterimol/B4: 4.22048  Sterimol/L: 12.7971 
 
 Surface and Volume Properties
  Accessible surface: 370.949  Positive charged surface: 181.278  Negative charged surface: 189.671  Volume: 161.375
  Hydrophobic surface: 262.015  Hydrophilic surface: 108.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.