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ENAMINE-ZINC03395893

 MMsINC code: MMs01416929
Type: Neutral
Formula: C21H24N2O5S
SMILES:   s1c2c(CCCC2)c(C(OCC(=O)NCc2ccc(OC)cc2)=O)c1NC(=O)C
InChI:   InChI=1/C21H24N2O5S/c1-13(24)23-20-19(16-5-3-4-6-17(16)29-20)21(26)28-12-18(25)22-11-14-7-9-15(27-2)10-8-14/h7-10H,3-6,11-12H2,1-2H3,(H,22,25)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -5.02073  SlogP: 3.33344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289681  Sterimol/B1: 2.258  Sterimol/B2: 3.52061  Sterimol/B3: 3.89701
  Sterimol/B4: 10.8735  Sterimol/L: 20.8164 
 
 Surface and Volume Properties
  Accessible surface: 726.112  Positive charged surface: 489.119  Negative charged surface: 236.993  Volume: 384.625
  Hydrophobic surface: 586.489  Hydrophilic surface: 139.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.