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PUBCHEM-ZINC06634898

 MMsINC code: MMs03831464
Type: Neutral
Formula: C18H24N2O2S
SMILES:   S\1\C(=C\c2ccc(O)cc2)\C(=O)N(CCCC)/C/1=N\CCCC
InChI:   InChI=1/C18H24N2O2S/c1-3-5-11-19-18-20(12-6-4-2)17(22)16(23-18)13-14-7-9-15(21)10-8-14/h7-10,13,21H,3-6,11-12H2,1-2H3/b16-13-,19-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.468 g/mol  logS: -4.80589  SlogP: 4.2647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538825  Sterimol/B1: 2.41341  Sterimol/B2: 3.0916  Sterimol/B3: 3.8176
  Sterimol/B4: 8.06579  Sterimol/L: 17.8083 
 
 Surface and Volume Properties
  Accessible surface: 606.756  Positive charged surface: 389.353  Negative charged surface: 217.403  Volume: 328.5
  Hydrophobic surface: 429.404  Hydrophilic surface: 177.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.