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CHEMDIV-ZINC06810966

 MMsINC code: MMs01038650
Type: Neutral
Formula: C16H16FNO3S2
SMILES:   s1cccc1C(=O)N(Cc1cc(F)ccc1)C1CCS(=O)(=O)C1
InChI:   InChI=1/C16H16FNO3S2/c17-13-4-1-3-12(9-13)10-18(14-6-8-23(20,21)11-14)16(19)15-5-2-7-22-15/h1-5,7,9,14H,6,8,10-11H2/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.438 g/mol  logS: -3.75635  SlogP: 2.9831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163305  Sterimol/B1: 2.53388  Sterimol/B2: 4.64166  Sterimol/B3: 4.68825
  Sterimol/B4: 7.24024  Sterimol/L: 13.2572 
 
 Surface and Volume Properties
  Accessible surface: 519.461  Positive charged surface: 249.152  Negative charged surface: 270.309  Volume: 296.25
  Hydrophobic surface: 421.288  Hydrophilic surface: 98.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.