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IFLAB-ZINC04553501

 MMsINC code: MMs02058815
Type: Neutral
Formula: C16H16FNO5S2
SMILES:   s1cccc1C(S(=O)(=O)c1ccc(F)cc1)CNC(=O)C(OCC)=O
InChI:   InChI=1/C16H16FNO5S2/c1-2-23-16(20)15(19)18-10-14(13-4-3-9-24-13)25(21,22)12-7-5-11(17)6-8-12/h3-9,14H,2,10H2,1H3,(H,18,19)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=77.0442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.436 g/mol  logS: -4.30307  SlogP: 2.177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478408  Sterimol/B1: 3.78639  Sterimol/B2: 3.86643  Sterimol/B3: 5.05761
  Sterimol/B4: 5.60464  Sterimol/L: 17.8545 
 
 Surface and Volume Properties
  Accessible surface: 600.739  Positive charged surface: 313.017  Negative charged surface: 287.722  Volume: 322.625
  Hydrophobic surface: 445.534  Hydrophilic surface: 155.205
 
 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.