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AURORAFEINCHEMIE-ZINC02640372

 MMsINC code: MMs00455289
Type: Neutral
Formula: C22H24N2O4S
SMILES:   s1c2c(nc1COC(=O)C(NC(=O)c1ccccc1OCC)C(C)C)cccc2
InChI:   InChI=1/C22H24N2O4S/c1-4-27-17-11-7-5-9-15(17)21(25)24-20(14(2)3)22(26)28-13-19-23-16-10-6-8-12-18(16)29-19/h5-12,14,20H,4,13H2,1-3H3,(H,24,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -5.33235  SlogP: 4.4592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504345  Sterimol/B1: 1.97287  Sterimol/B2: 3.47081  Sterimol/B3: 5.22154
  Sterimol/B4: 8.77593  Sterimol/L: 19.9486 
 
 Surface and Volume Properties
  Accessible surface: 711.762  Positive charged surface: 429.06  Negative charged surface: 282.702  Volume: 387.25
  Hydrophobic surface: 582.745  Hydrophilic surface: 129.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.