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PUBCHEM-ZINC04376490

 MMsINC code: MMs03117663
Type: Neutral
Formula: C20H27NO3S
SMILES:   S1CC(N(C(=O)\C=C\c2ccccc2)C1C(C)C)C(OCCCC)=O
InChI:   InChI=1/C20H27NO3S/c1-4-5-13-24-20(23)17-14-25-19(15(2)3)21(17)18(22)12-11-16-9-7-6-8-10-16/h6-12,15,17,19H,4-5,13-14H2,1-3H3/b12-11+/t17-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=100.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.506 g/mol  logS: -5.13541  SlogP: 3.9692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042327  Sterimol/B1: 3.36535  Sterimol/B2: 4.09293  Sterimol/B3: 4.47081
  Sterimol/B4: 7.69561  Sterimol/L: 18.8252 
 
 Surface and Volume Properties
  Accessible surface: 651.373  Positive charged surface: 410.742  Negative charged surface: 240.631  Volume: 362.875
  Hydrophobic surface: 518.685  Hydrophilic surface: 132.688
 
 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.