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ENAMINE-ZINC03488923

 MMsINC code: MMs01470028
Type: Neutral
Formula: C21H26N2O5S
SMILES:   S(=O)(=O)(NC(C(C)C)C(OC(C(=O)Nc1ccc(cc1)C)C)=O)c1ccccc1
InChI:   InChI=1/C21H26N2O5S/c1-14(2)19(23-29(26,27)18-8-6-5-7-9-18)21(25)28-16(4)20(24)22-17-12-10-15(3)11-13-17/h5-14,16,19,23H,1-4H3,(H,22,24)/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.514 g/mol  logS: -5.15934  SlogP: 2.86832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592738  Sterimol/B1: 2.83897  Sterimol/B2: 3.77367  Sterimol/B3: 3.85277
  Sterimol/B4: 7.20024  Sterimol/L: 19.3386 
 
 Surface and Volume Properties
  Accessible surface: 688.541  Positive charged surface: 389.726  Negative charged surface: 298.815  Volume: 392.375
  Hydrophobic surface: 513.33  Hydrophilic surface: 175.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.