MMsINC Database Search


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MMsINC code: MMs01256780

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₆S₂

SMILES:

Clc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1

InChI:

InChI=1/C19H22ClN3O6S2/c1-22(2)30(25,26)16-7-8-18(20)17(13-16)19(24)21-14-3-5-15(6-4-14)31(27,28)23-9-11-29-12-10-23/h3-8,13H,9-12H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4728 kcal/mol

Physical Properties
Molecular Weight: 487.985 g/mol	logS: -4.20776	SlogP: 1.8635	Reactive groups: 0

Topological Properties
Globularity: 0.0333646	Sterimol/B1: 2.28537	Sterimol/B2: 3.79782	Sterimol/B3: 4.3126
Sterimol/B4: 9.02657	Sterimol/L: 19.6764

Surface and Volume Properties
Accessible surface: 716.19	Positive charged surface: 437.724	Negative charged surface: 278.466	Volume: 400.625
Hydrophobic surface: 564.187	Hydrophilic surface: 152.003

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.