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PUBCHEM-ZINC00745074

 MMsINC code: MMs02736160
Type: Neutral
Formula: C20H27NO3S
SMILES:   S1CC(N(C(=O)\C=C\c2ccccc2)C1C(C)C)C(OCC(C)C)=O
InChI:   InChI=1/C20H27NO3S/c1-14(2)12-24-20(23)17-13-25-19(15(3)4)21(17)18(22)11-10-16-8-6-5-7-9-16/h5-11,14-15,17,19H,12-13H2,1-4H3/b11-10+/t17-,19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.506 g/mol  logS: -4.82196  SlogP: 3.8251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717719  Sterimol/B1: 3.42376  Sterimol/B2: 4.2816  Sterimol/B3: 4.51551
  Sterimol/B4: 8.03146  Sterimol/L: 17.5839 
 
 Surface and Volume Properties
  Accessible surface: 649.708  Positive charged surface: 404.633  Negative charged surface: 245.075  Volume: 363
  Hydrophobic surface: 507.853  Hydrophilic surface: 141.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.