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ENAMINE-ZINC03204318

 MMsINC code: MMs01305332
Type: Neutral
Formula: C20H20ClF3N2O4S
SMILES:   Clc1ccc(cc1NC(=O)c1ccc(S(=O)(=O)N2CC(OC(C2)C)C)cc1)C(F)(F)F
InChI:   InChI=1/C20H20ClF3N2O4S/c1-12-10-26(11-13(2)30-12)31(28,29)16-6-3-14(4-7-16)19(27)25-18-9-15(20(22,23)24)5-8-17(18)21/h3-9,12-13H,10-11H2,1-2H3,(H,25,27)/t12-,13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.903 g/mol  logS: -6.00517  SlogP: 4.7205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620431  Sterimol/B1: 2.36062  Sterimol/B2: 3.24174  Sterimol/B3: 6.55174
  Sterimol/B4: 6.92333  Sterimol/L: 18.7935 
 
 Surface and Volume Properties
  Accessible surface: 704.306  Positive charged surface: 320.812  Negative charged surface: 383.494  Volume: 388.625
  Hydrophobic surface: 462.227  Hydrophilic surface: 242.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.