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ENAMINE-ZINC06841050

 MMsINC code: MMs01702724
Type: Neutral
Formula: C21H21N3O4S
SMILES:   s1c2c(nc1C(N(C(=O)COC(=O)c1ccc(NC(=O)C)cc1)C)C)cccc2
InChI:   InChI=1/C21H21N3O4S/c1-13(20-23-17-6-4-5-7-18(17)29-20)24(3)19(26)12-28-21(27)15-8-10-16(11-9-15)22-14(2)25/h4-11,13H,12H2,1-3H3,(H,22,25)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -4.65468  SlogP: 3.7266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04848  Sterimol/B1: 2.20657  Sterimol/B2: 2.46983  Sterimol/B3: 5.85293
  Sterimol/B4: 8.09776  Sterimol/L: 21.8912 
 
 Surface and Volume Properties
  Accessible surface: 701.975  Positive charged surface: 411.212  Negative charged surface: 290.763  Volume: 378.875
  Hydrophobic surface: 539.706  Hydrophilic surface: 162.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.