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ENAMINE-ZINC02646061

 MMsINC code: MMs01272228
Type: Neutral
Formula: C20H26ClF3N2O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCC(CC2)C(=O)NC2CCCCC2C)cc1C(F)(F)F
InChI:   InChI=1/C20H26ClF3N2O3S/c1-13-4-2-3-5-18(13)25-19(27)14-8-10-26(11-9-14)30(28,29)15-6-7-17(21)16(12-15)20(22,23)24/h6-7,12-14,18H,2-5,8-11H2,1H3,(H,25,27)/t13-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.952 g/mol  logS: -5.24362  SlogP: 4.7659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042587  Sterimol/B1: 2.3808  Sterimol/B2: 3.85539  Sterimol/B3: 4.66077
  Sterimol/B4: 6.34806  Sterimol/L: 20.2052 
 
 Surface and Volume Properties
  Accessible surface: 679.064  Positive charged surface: 370.744  Negative charged surface: 308.32  Volume: 393.625
  Hydrophobic surface: 483.012  Hydrophilic surface: 196.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.