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AURORAFEINCHEMIE-ZINC06772634

 MMsINC code: MMs00481112
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(=O)(CCC(N1Cc2c(cccc2)C1=O)C(=O)NCc1ccccc1OC)C
InChI:   InChI=1/C21H24N2O5S/c1-28-19-10-6-4-7-15(19)13-22-20(24)18(11-12-29(2,26)27)23-14-16-8-3-5-9-17(16)21(23)25/h3-10,18H,11-14H2,1-2H3,(H,22,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -3.85121  SlogP: 2.3035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117136  Sterimol/B1: 2.30745  Sterimol/B2: 5.41976  Sterimol/B3: 6.33287
  Sterimol/B4: 6.37631  Sterimol/L: 18.0124 
 
 Surface and Volume Properties
  Accessible surface: 702.182  Positive charged surface: 424.135  Negative charged surface: 278.046  Volume: 383.375
  Hydrophobic surface: 567.418  Hydrophilic surface: 134.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.