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AURORAFEINCHEMIE-ZINC04073858

 MMsINC code: MMs00466651
Type: Neutral
Formula: C21H22N2O5S
SMILES:   S1CC(N2C1c1c(c(OC)c(OC)cc1)C2=O)C(=O)NCc1ccccc1OC
InChI:   InChI=1/C21H22N2O5S/c1-26-15-7-5-4-6-12(15)10-22-19(24)14-11-29-21-13-8-9-16(27-2)18(28-3)17(13)20(25)23(14)21/h4-9,14,21H,10-11H2,1-3H3,(H,22,24)/t14-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -4.66048  SlogP: 2.9605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775583  Sterimol/B1: 2.28575  Sterimol/B2: 4.34054  Sterimol/B3: 6.03181
  Sterimol/B4: 6.84845  Sterimol/L: 20.1989 
 
 Surface and Volume Properties
  Accessible surface: 678.434  Positive charged surface: 491.439  Negative charged surface: 186.994  Volume: 379.125
  Hydrophobic surface: 559.299  Hydrophilic surface: 119.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.