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AURORAFEINCHEMIE-ZINC04081616

 MMsINC code: MMs00466996
Type: Neutral
Formula: C21H20N2O4S
SMILES:   S1C2N(C(C(=O)NCc3cc4OCOc4cc3)C1(C)C)C(=O)c1c2cccc1
InChI:   InChI=1/C21H20N2O4S/c1-21(2)17(23-19(25)13-5-3-4-6-14(13)20(23)28-21)18(24)22-10-12-7-8-15-16(9-12)27-11-26-15/h3-9,17,20H,10-11H2,1-2H3,(H,22,24)/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -5.11886  SlogP: 3.442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555648  Sterimol/B1: 2.42503  Sterimol/B2: 2.49951  Sterimol/B3: 4.65869
  Sterimol/B4: 7.60476  Sterimol/L: 19.3082 
 
 Surface and Volume Properties
  Accessible surface: 633.037  Positive charged surface: 380.542  Negative charged surface: 252.494  Volume: 359.625
  Hydrophobic surface: 450.435  Hydrophilic surface: 182.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.