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AURORAFEINCHEMIE-ZINC05323054

 MMsINC code: MMs00473774
Type: Neutral
Formula: C20H28N2O5S
SMILES:   S(CCC(NC(=O)C1N(Cc2c(C1)cccc2)C(OC(C)(C)C)=O)C(O)=O)C
InChI:   InChI=1/C20H28N2O5S/c1-20(2,3)27-19(26)22-12-14-8-6-5-7-13(14)11-16(22)17(23)21-15(18(24)25)9-10-28-4/h5-8,15-16H,9-12H2,1-4H3,(H,21,23)(H,24,25)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.519 g/mol  logS: -4.0294  SlogP: 2.93727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180987  Sterimol/B1: 1.99826  Sterimol/B2: 3.96745  Sterimol/B3: 6.92899
  Sterimol/B4: 9.22553  Sterimol/L: 16.1261 
 
 Surface and Volume Properties
  Accessible surface: 671.213  Positive charged surface: 423.378  Negative charged surface: 247.835  Volume: 388.5
  Hydrophobic surface: 473.911  Hydrophilic surface: 197.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00473775
AURORAFEINCHEMIE-ZINC05323054