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MMsINC code: MMs01635062

Type: Tautomer
Formula: C₂₀H₂₂ClN₃O₃S

SMILES:

Cl\C(=C\c1ccc(OC)cc1)\c1[nH]c2cc(S(=O)(=O)N(CC)CC)ccc2n1

InChI:

InChI=1/C20H22ClN3O3S/c1-4-24(5-2)28(25,26)16-10-11-18-19(13-16)23-20(22-18)17(21)12-14-6-8-15(27-3)9-7-14/h6-13H,4-5H2,1-3H3,(H,22,23)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6457 kcal/mol

Physical Properties
Molecular Weight: 419.933 g/mol	logS: -5.33287	SlogP: 4.3389	Reactive groups: 0

Topological Properties
Globularity: 0.033496	Sterimol/B1: 2.27264	Sterimol/B2: 2.48217	Sterimol/B3: 5.51208
Sterimol/B4: 6.54616	Sterimol/L: 21.9595

Surface and Volume Properties
Accessible surface: 672.542	Positive charged surface: 401.33	Negative charged surface: 271.212	Volume: 377.375
Hydrophobic surface: 532.626	Hydrophilic surface: 139.916

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs01635061
ENAMINE-ZINC05696293