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IFLAB-ZINC02694995

 MMsINC code: MMs01994878
Type: Neutral
Formula: C18H16FN3O3S2
SMILES:   s1c2cc(S(=O)(=O)N3CCCC3)ccc2nc1NC(=O)c1ccc(F)cc1
InChI:   InChI=1/C18H16FN3O3S2/c19-13-5-3-12(4-6-13)17(23)21-18-20-15-8-7-14(11-16(15)26-18)27(24,25)22-9-1-2-10-22/h3-8,11H,1-2,9-10H2,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=54.2298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.474 g/mol  logS: -5.40264  SlogP: 3.4722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510017  Sterimol/B1: 3.20063  Sterimol/B2: 3.47603  Sterimol/B3: 4.97143
  Sterimol/B4: 5.12613  Sterimol/L: 19.7574 
 
 Surface and Volume Properties
  Accessible surface: 624.121  Positive charged surface: 331.856  Negative charged surface: 292.264  Volume: 337.875
  Hydrophobic surface: 496.781  Hydrophilic surface: 127.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.