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ENAMINE-ZINC06114880

 MMsINC code: MMs01658411
Type: Neutral
Formula: C19H21N3O5S
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)C(OCC(=O)NC(=O)NCC(C)C)=O
InChI:   InChI=1/C19H21N3O5S/c1-12(2)10-20-19(26)22-16(23)11-27-18(25)13-5-3-6-14(9-13)21-17(24)15-7-4-8-28-15/h3-9,12H,10-11H2,1-2H3,(H,21,24)(H2,20,22,23,26)

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Potential Energy
Epot(MMFF94)=57.8327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.459 g/mol  logS: -4.67512  SlogP: 2.639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00842214  Sterimol/B1: 2.6026  Sterimol/B2: 3.53026  Sterimol/B3: 4.96932
  Sterimol/B4: 5.65407  Sterimol/L: 24.5468 
 
 Surface and Volume Properties
  Accessible surface: 709.342  Positive charged surface: 408.513  Negative charged surface: 300.829  Volume: 365.5
  Hydrophobic surface: 489.643  Hydrophilic surface: 219.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.