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MAYBRIDGE-ZINC04389585

 MMsINC code: MMs02173717
Type: Neutral
Formula: C19H19FN2O3S2
SMILES:   S1CCSC1c1ccc(cc1)/C(=N\OC(=O)CCOc1ccc(F)cc1)/N
InChI:   InChI=1/C19H19FN2O3S2/c20-15-5-7-16(8-6-15)24-10-9-17(23)25-22-18(21)13-1-3-14(4-2-13)19-26-11-12-27-19/h1-8,19H,9-12H2,(H2,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.502 g/mol  logS: -6.16884  SlogP: 4.0324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00817547  Sterimol/B1: 3.59846  Sterimol/B2: 3.59892  Sterimol/B3: 3.62557
  Sterimol/B4: 6.83545  Sterimol/L: 22.0655 
 
 Surface and Volume Properties
  Accessible surface: 682.833  Positive charged surface: 388.765  Negative charged surface: 294.069  Volume: 357.625
  Hydrophobic surface: 500.396  Hydrophilic surface: 182.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.