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CHEMDIV-ZINC02466708

 MMsINC code: MMs00878463
Type: Neutral
Formula: C19H18FN3O4S
SMILES:   s1c2c(N(CC(=O)NCC3OCCC3)C(=O)N(C2=O)c2ccc(F)cc2)cc1
InChI:   InChI=1/C19H18FN3O4S/c20-12-3-5-13(6-4-12)23-18(25)17-15(7-9-28-17)22(19(23)26)11-16(24)21-10-14-2-1-8-27-14/h3-7,9,14H,1-2,8,10-11H2,(H,21,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=85.2911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.434 g/mol  logS: -4.51902  SlogP: 2.7692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055409  Sterimol/B1: 2.37947  Sterimol/B2: 3.56888  Sterimol/B3: 4.5657
  Sterimol/B4: 8.4851  Sterimol/L: 17.7195 
 
 Surface and Volume Properties
  Accessible surface: 646.908  Positive charged surface: 370.427  Negative charged surface: 276.481  Volume: 347.75
  Hydrophobic surface: 534.892  Hydrophilic surface: 112.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.