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CHEMBRIDGE-ZINC04614492

MMsINC code: MMs00773331

Type: Neutral
Formula: C20H21NO5S
SMILES:   s1cc(-c2ccccc2)c(C(OC)=O)c1NC(=O)C1CCCCC1C(O)=O
InChI:   InChI=1/C20H21NO5S/c1-26-20(25)16-15(12-7-3-2-4-8-12)11-27-18(16)21-17(22)13-9-5-6-10-14(13)19(23)24/h2-4,7-8,11,13-14H,5-6,9-10H2,1H3,(H,21,22)(H,23,24)/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=73.4629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.456 g/mol  logS: -5.45171  SlogP: 4.0312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571853  Sterimol/B1: 2.0662  Sterimol/B2: 2.55825  Sterimol/B3: 5.10701
  Sterimol/B4: 8.03181  Sterimol/L: 17.6531 
 
 Surface and Volume Properties
  Accessible surface: 634.906  Positive charged surface: 395.401  Negative charged surface: 239.505  Volume: 351.375
  Hydrophobic surface: 511.716  Hydrophilic surface: 123.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00773332
CHEMBRIDGE-ZINC04614492