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ENAMINE-ZINC03392103

 MMsINC code: MMs01414167
Type: Neutral
Formula: C21H23NO6S
SMILES:   s1c(cc(C(OCC)=O)c1NC(=O)C(OC(=O)C1OCCC1)C)-c1ccccc1
InChI:   InChI=1/C21H23NO6S/c1-3-26-20(24)15-12-17(14-8-5-4-6-9-14)29-19(15)22-18(23)13(2)28-21(25)16-10-7-11-27-16/h4-6,8-9,12-13,16H,3,7,10-11H2,1-2H3,(H,22,23)/t13-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=93.5685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.482 g/mol  logS: -6.0865  SlogP: 3.641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381582  Sterimol/B1: 2.56231  Sterimol/B2: 3.11569  Sterimol/B3: 5.07404
  Sterimol/B4: 11.9049  Sterimol/L: 18.6815 
 
 Surface and Volume Properties
  Accessible surface: 723.859  Positive charged surface: 449.694  Negative charged surface: 274.166  Volume: 381.875
  Hydrophobic surface: 578.54  Hydrophilic surface: 145.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.