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ENAMINE-ZINC03340720

 MMsINC code: MMs01382982
Type: Neutral
Formula: C19H23FN2O4S2
SMILES:   S(=O)(=O)(NC(CCSC)C(=O)NCc1ccc(OC)cc1)c1ccccc1F
InChI:   InChI=1/C19H23FN2O4S2/c1-26-15-9-7-14(8-10-15)13-21-19(23)17(11-12-27-2)22-28(24,25)18-6-4-3-5-16(18)20/h3-10,17,22H,11-13H2,1-2H3,(H,21,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.533 g/mol  logS: -4.70234  SlogP: 2.8171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939684  Sterimol/B1: 3.98344  Sterimol/B2: 4.00924  Sterimol/B3: 4.37783
  Sterimol/B4: 6.91922  Sterimol/L: 18.5772 
 
 Surface and Volume Properties
  Accessible surface: 669.693  Positive charged surface: 389.086  Negative charged surface: 280.607  Volume: 378.375
  Hydrophobic surface: 502.931  Hydrophilic surface: 166.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.