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ENAMINE-ZINC03433500

 MMsINC code: MMs01438982
Type: Neutral
Formula: C20H17FN2O5S2
SMILES:   s1cccc1CNC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChI:   InChI=1/C20H17FN2O5S2/c21-14-7-9-16(10-8-14)30(26,27)23-18-6-2-1-5-17(18)20(25)28-13-19(24)22-12-15-4-3-11-29-15/h1-11,23H,12-13H2,(H,22,24)

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Potential Energy
Epot(MMFF94)=69.2803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.495 g/mol  logS: -5.47057  SlogP: 3.4276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745391  Sterimol/B1: 2.20131  Sterimol/B2: 3.12659  Sterimol/B3: 6.13684
  Sterimol/B4: 9.12372  Sterimol/L: 18.4946 
 
 Surface and Volume Properties
  Accessible surface: 693.251  Positive charged surface: 340.604  Negative charged surface: 352.647  Volume: 378.5
  Hydrophobic surface: 540.412  Hydrophilic surface: 152.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.