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CHEMDIV-ZINC02466784

 MMsINC code: MMs00878483
Type: Neutral
Formula: C19H17F2N3O3S
SMILES:   s1c2c(N(CC(=O)NC3CCCC3)C(=O)N(c3ccc(F)cc3F)C2=O)cc1
InChI:   InChI=1/C19H17F2N3O3S/c20-11-5-6-14(13(21)9-11)24-18(26)17-15(7-8-28-17)23(19(24)27)10-16(25)22-12-3-1-2-4-12/h5-9,12H,1-4,10H2,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.425 g/mol  logS: -5.0749  SlogP: 3.6719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691056  Sterimol/B1: 2.45585  Sterimol/B2: 3.40662  Sterimol/B3: 4.63446
  Sterimol/B4: 9.04378  Sterimol/L: 16.0381 
 
 Surface and Volume Properties
  Accessible surface: 617.1  Positive charged surface: 325.39  Negative charged surface: 291.71  Volume: 340.25
  Hydrophobic surface: 529.055  Hydrophilic surface: 88.045
 
 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.