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PUBCHEM-ZINC06424939

 MMsINC code: MMs03724551
Type: Neutral
Formula: C20H26N2O4S
SMILES:   S(C=1N(CC2CC2(CO)CO)C(=O)NC(=O)C=1CC)c1cc(cc(c1)C)C
InChI:   InChI=1/C20H26N2O4S/c1-4-16-17(25)21-19(26)22(9-14-8-20(14,10-23)11-24)18(16)27-15-6-12(2)5-13(3)7-15/h5-7,14,23-24H,4,8-11H2,1-3H3,(H,21,25,26)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.504 g/mol  logS: -4.93032  SlogP: 2.55984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30835  Sterimol/B1: 2.17982  Sterimol/B2: 2.428  Sterimol/B3: 6.67812
  Sterimol/B4: 10.7604  Sterimol/L: 13.505 
 
 Surface and Volume Properties
  Accessible surface: 639.014  Positive charged surface: 426.021  Negative charged surface: 212.993  Volume: 369.75
  Hydrophobic surface: 388.693  Hydrophilic surface: 250.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.