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ASINEX-ZINC00780802

 MMsINC code: MMs00160578
Type: Neutral
Formula: C21H25FN2O4S
SMILES:   S(=O)(=O)(N(Cc1ccc(F)cc1)CC(=O)NCC1OCCC1)c1ccc(cc1)C
InChI:   InChI=1/C21H25FN2O4S/c1-16-4-10-20(11-5-16)29(26,27)24(14-17-6-8-18(22)9-7-17)15-21(25)23-13-19-3-2-12-28-19/h4-11,19H,2-3,12-15H2,1H3,(H,23,25)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=67.9342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.505 g/mol  logS: -4.70283  SlogP: 2.88662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072495  Sterimol/B1: 2.34859  Sterimol/B2: 2.71511  Sterimol/B3: 5.08873
  Sterimol/B4: 12.6282  Sterimol/L: 16.8833 
 
 Surface and Volume Properties
  Accessible surface: 686.261  Positive charged surface: 429.177  Negative charged surface: 257.084  Volume: 387.375
  Hydrophobic surface: 593.514  Hydrophilic surface: 92.747
 
 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.