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ENAMINE-ZINC03278818

 MMsINC code: MMs01346822
Type: Neutral
Formula: C19H20F2N2O6S2
SMILES:   s1cccc1S(=O)(=O)N1CCC(CC1)C(OCC(=O)Nc1ccccc1OC(F)F)=O
InChI:   InChI=1/C19H20F2N2O6S2/c20-19(21)29-15-5-2-1-4-14(15)22-16(24)12-28-18(25)13-7-9-23(10-8-13)31(26,27)17-6-3-11-30-17/h1-6,11,13,19H,7-10,12H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.505 g/mol  logS: -4.11116  SlogP: 3.352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325446  Sterimol/B1: 2.4095  Sterimol/B2: 2.45485  Sterimol/B3: 5.21335
  Sterimol/B4: 7.00686  Sterimol/L: 21.9503 
 
 Surface and Volume Properties
  Accessible surface: 707.821  Positive charged surface: 381.799  Negative charged surface: 326.022  Volume: 385.125
  Hydrophobic surface: 496.224  Hydrophilic surface: 211.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.