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IBS-ZINC02122241

 MMsINC code: MMs01790460
Type: Neutral
Formula: C21H21FN2O4S
SMILES:   S1CC(N2C1c1c(c(OC)c(OC)cc1)C2=O)C(=O)NCCc1ccccc1F
InChI:   InChI=1/C21H21FN2O4S/c1-27-16-8-7-13-17(18(16)28-2)20(26)24-15(11-29-21(13)24)19(25)23-10-9-12-5-3-4-6-14(12)22/h3-8,15,21H,9-11H2,1-2H3,(H,23,25)/t15-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.473 g/mol  logS: -4.96655  SlogP: 2.86707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056133  Sterimol/B1: 2.78898  Sterimol/B2: 4.92936  Sterimol/B3: 5.24284
  Sterimol/B4: 5.52651  Sterimol/L: 20.774 
 
 Surface and Volume Properties
  Accessible surface: 680.29  Positive charged surface: 446.34  Negative charged surface: 233.95  Volume: 372.75
  Hydrophobic surface: 557.29  Hydrophilic surface: 123
 
 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.