MMsINC Database Search


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MMsINC code: MMs01665058

Type: Tautomer
Formula: C₁₉H₂₂ClN₃O₃S

SMILES:

Clc1ccc(OCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)cc1C

InChI:

InChI=1/C19H22ClN3O3S/c1-5-23-18-9-7-15(27(24,25)22(3)4)11-17(18)21-19(23)12-26-14-6-8-16(20)13(2)10-14/h6-11H,5,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8464 kcal/mol

Physical Properties
Molecular Weight: 407.922 g/mol	logS: -4.48422	SlogP: 4.38012	Reactive groups: 0

Topological Properties
Globularity: 0.0626337	Sterimol/B1: 2.41062	Sterimol/B2: 4.09061	Sterimol/B3: 4.2468
Sterimol/B4: 7.44059	Sterimol/L: 19.9971

Surface and Volume Properties
Accessible surface: 660.717	Positive charged surface: 396.385	Negative charged surface: 264.333	Volume: 367.75
Hydrophobic surface: 548.433	Hydrophilic surface: 112.284

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs01665057
ENAMINE-ZINC06508609