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PUBCHEM-ZINC00030542

 MMsINC code: MMs02627490
Type: Neutral
Formula: C12H15NOS
SMILES:   s1cccc1CC(=O)N(CC=C)CC=C
InChI:   InChI=1/C12H15NOS/c1-3-7-13(8-4-2)12(14)10-11-6-5-9-15-11/h3-6,9H,1-2,7-8,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.324 g/mol  logS: -2.28562  SlogP: 2.49117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117626  Sterimol/B1: 2.26468  Sterimol/B2: 3.25156  Sterimol/B3: 3.5154
  Sterimol/B4: 9.06856  Sterimol/L: 11.8015 
 
 Surface and Volume Properties
  Accessible surface: 457.152  Positive charged surface: 249.529  Negative charged surface: 207.623  Volume: 228.625
  Hydrophobic surface: 333.43  Hydrophilic surface: 123.722
 
 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.