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IFLAB-ZINC04569585

 MMsINC code: MMs02059870
Type: Neutral
Formula: C16H16F2N2O3S2
SMILES:   s1cccc1S(=O)(=O)N1CCCC1CNC(=O)c1cc(F)c(F)cc1
InChI:   InChI=1/C16H16F2N2O3S2/c17-13-6-5-11(9-14(13)18)16(21)19-10-12-3-1-7-20(12)25(22,23)15-4-2-8-24-15/h2,4-6,8-9,12H,1,3,7,10H2,(H,19,21)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.443 g/mol  logS: -4.34626  SlogP: 2.6094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134366  Sterimol/B1: 3.16319  Sterimol/B2: 3.6401  Sterimol/B3: 5.39679
  Sterimol/B4: 5.69715  Sterimol/L: 16.9481 
 
 Surface and Volume Properties
  Accessible surface: 572.079  Positive charged surface: 271.07  Negative charged surface: 301.009  Volume: 318.25
  Hydrophobic surface: 489.379  Hydrophilic surface: 82.7
 
 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.