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IFLAB-ZINC04853648

 MMsINC code: MMs02066323
Type: Neutral
Formula: C17H16FN3O4S2
SMILES:   S(CC(=O)Nc1ccc(OCC)cc1)C=1Nc2c(S(=O)(=O)N=1)cc(F)cc2
InChI:   InChI=1/C17H16FN3O4S2/c1-2-25-13-6-4-12(5-7-13)19-16(22)10-26-17-20-14-8-3-11(18)9-15(14)27(23,24)21-17/h3-9H,2,10H2,1H3,(H,19,22)(H,20,21)

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Potential Energy
Epot(MMFF94)=49.1832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.462 g/mol  logS: -5.80003  SlogP: 3.0665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111313  Sterimol/B1: 3.04955  Sterimol/B2: 3.06074  Sterimol/B3: 3.64347
  Sterimol/B4: 4.91379  Sterimol/L: 22.6692 
 
 Surface and Volume Properties
  Accessible surface: 653.607  Positive charged surface: 344.596  Negative charged surface: 309.012  Volume: 338.25
  Hydrophobic surface: 437.689  Hydrophilic surface: 215.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.