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ENAMINE-ZINC03343435

 MMsINC code: MMs01384550
Type: Neutral
Formula: C22H20ClF3N2O4S
SMILES:   Clc1ccc(cc1S(=O)(=O)N(Cc1occc1)CC(=O)NC(C)c1ccccc1)C(F)(F)F
InChI:   InChI=1/C22H20ClF3N2O4S/c1-15(16-6-3-2-4-7-16)27-21(29)14-28(13-18-8-5-11-32-18)33(30,31)20-12-17(22(24,25)26)9-10-19(20)23/h2-12,15H,13-14H2,1H3,(H,27,29)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.925 g/mol  logS: -6.87643  SlogP: 5.6935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850924  Sterimol/B1: 3.60107  Sterimol/B2: 3.9224  Sterimol/B3: 4.57238
  Sterimol/B4: 10.2384  Sterimol/L: 17.7788 
 
 Surface and Volume Properties
  Accessible surface: 696.873  Positive charged surface: 303.435  Negative charged surface: 393.437  Volume: 411.25
  Hydrophobic surface: 497.492  Hydrophilic surface: 199.381
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.