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ENAMINE-ZINC03320160

 MMsINC code: MMs01369762
Type: Neutral
Formula: C21H22N2O3S
SMILES:   s1c2c(nc1CCCC(OCC(=O)Nc1cc(ccc1C)C)=O)cccc2
InChI:   InChI=1/C21H22N2O3S/c1-14-10-11-15(2)17(12-14)22-19(24)13-26-21(25)9-5-8-20-23-16-6-3-4-7-18(16)27-20/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -5.05952  SlogP: 4.41771  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0210368  Sterimol/B1: 1.969  Sterimol/B2: 3.67064  Sterimol/B3: 4.25917
  Sterimol/B4: 7.67681  Sterimol/L: 22.7002 
 
 Surface and Volume Properties
  Accessible surface: 696.324  Positive charged surface: 425.021  Negative charged surface: 271.303  Volume: 366.375
  Hydrophobic surface: 602.773  Hydrophilic surface: 93.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.