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NCID-ZINC01617349

 MMsINC code: MMs02266551
Type: Neutral
Formula: C11H12OS
SMILES:   S=C(OCC)\C=C\c1ccccc1
InChI:   InChI=1/C11H12OS/c1-2-12-11(13)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.282 g/mol  logS: -3.85292  SlogP: 3.0637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00940459  Sterimol/B1: 2.37527  Sterimol/B2: 2.37573  Sterimol/B3: 3.32949
  Sterimol/B4: 5.36499  Sterimol/L: 14.7057 
 
 Surface and Volume Properties
  Accessible surface: 421.561  Positive charged surface: 223.657  Negative charged surface: 197.903  Volume: 196.875
  Hydrophobic surface: 328.602  Hydrophilic surface: 92.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.