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AURORAFEINCHEMIE-ZINC04082078

 MMsINC code: MMs00467167
Type: Neutral
Formula: C20H19FN2O4S
SMILES:   S1CC(N2C1c1c(c(OC)c(OC)cc1)C2=O)C(=O)NCc1ccc(F)cc1
InChI:   InChI=1/C20H19FN2O4S/c1-26-15-8-7-13-16(17(15)27-2)19(25)23-14(10-28-20(13)23)18(24)22-9-11-3-5-12(21)6-4-11/h3-8,14,20H,9-10H2,1-2H3,(H,22,24)/t14-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.446 g/mol  logS: -4.90508  SlogP: 3.091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433729  Sterimol/B1: 2.4935  Sterimol/B2: 4.78471  Sterimol/B3: 4.90336
  Sterimol/B4: 5.73117  Sterimol/L: 20.3422 
 
 Surface and Volume Properties
  Accessible surface: 646.743  Positive charged surface: 424.388  Negative charged surface: 222.355  Volume: 356.625
  Hydrophobic surface: 530.684  Hydrophilic surface: 116.059
 
 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.