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CHEMBLOCK-ZINC04770766

 MMsINC code: MMs00578328
Type: Neutral
Formula: C21H16FNO3S
SMILES:   s1cccc1C(=O)CC1(O)c2c(N(Cc3ccc(F)cc3)C1=O)cccc2
InChI:   InChI=1/C21H16FNO3S/c22-15-9-7-14(8-10-15)13-23-17-5-2-1-4-16(17)21(26,20(23)25)12-18(24)19-6-3-11-27-19/h1-11,26H,12-13H2/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=86.6172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.427 g/mol  logS: -5.25156  SlogP: 4.4725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183709  Sterimol/B1: 2.36143  Sterimol/B2: 2.86735  Sterimol/B3: 5.33647
  Sterimol/B4: 10.0849  Sterimol/L: 13.6909 
 
 Surface and Volume Properties
  Accessible surface: 595.334  Positive charged surface: 285.961  Negative charged surface: 309.373  Volume: 338.75
  Hydrophobic surface: 517.997  Hydrophilic surface: 77.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.