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MMsINC code: MMs01511240

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₄S

SMILES:

Clc1cc(C)c(OCC(=O)NCCc2ccc(S(=O)(=O)N)cc2)cc1

InChI:

InChI=1/C17H19ClN2O4S/c1-12-10-14(18)4-7-16(12)24-11-17(21)20-9-8-13-2-5-15(6-3-13)25(19,22)23/h2-7,10H,8-9,11H2,1H3,(H,20,21)(H2,19,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6383 kcal/mol

Physical Properties
Molecular Weight: 382.868 g/mol	logS: -4.55857	SlogP: 2.03349	Reactive groups: 0

Topological Properties
Globularity: 0.0254526	Sterimol/B1: 2.0474	Sterimol/B2: 3.61534	Sterimol/B3: 3.61988
Sterimol/B4: 6.68823	Sterimol/L: 22.3735

Surface and Volume Properties
Accessible surface: 649.504	Positive charged surface: 344.418	Negative charged surface: 305.086	Volume: 333.25
Hydrophobic surface: 465.532	Hydrophilic surface: 183.972

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs01511241
ENAMINE-ZINC03565715