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ENAMINE-ZINC03555221

 MMsINC code: MMs01505999
Type: Neutral
Formula: C20H16F2N2O5S2
SMILES:   S1\C(=C\c2ccccc2)\C(=O)N(CCNC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)C1
=O
InChI:   InChI=1/C20H16F2N2O5S2/c21-19(22)31(28,29)15-8-6-14(7-9-15)17(25)23-10-11-24-18(26)16(30-20(24)27)12-13-4-2-1-3-5-13/h1-9,12,19H,10-11H2,(H,23,25)/b16-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.485 g/mol  logS: -5.1497  SlogP: 3.5691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509108  Sterimol/B1: 2.54978  Sterimol/B2: 3.26469  Sterimol/B3: 4.5592
  Sterimol/B4: 8.96316  Sterimol/L: 19.8862 
 
 Surface and Volume Properties
  Accessible surface: 692.815  Positive charged surface: 311.906  Negative charged surface: 380.908  Volume: 377.875
  Hydrophobic surface: 410.89  Hydrophilic surface: 281.925
 
 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.