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ENAMINE-ZINC03435593

 MMsINC code: MMs01440503
Type: Neutral
Formula: C20H16ClF3N2O4S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCN(CC1)C(=O)c1oc2c(c1)cccc2)C(F)(F)F
InChI:   InChI=1/C20H16ClF3N2O4S/c21-15-6-5-14(20(22,23)24)12-18(15)31(28,29)26-9-7-25(8-10-26)19(27)17-11-13-3-1-2-4-16(13)30-17/h1-6,11-12H,7-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.871 g/mol  logS: -6.67085  SlogP: 4.5632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591079  Sterimol/B1: 2.99415  Sterimol/B2: 3.59007  Sterimol/B3: 5.03977
  Sterimol/B4: 6.28336  Sterimol/L: 19.4473 
 
 Surface and Volume Properties
  Accessible surface: 650.828  Positive charged surface: 296.001  Negative charged surface: 349.643  Volume: 371
  Hydrophobic surface: 462.406  Hydrophilic surface: 188.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.