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MMsINC code: MMs01397048

Type: Tautomer
Formula: C₁₉H₂₄ClN₃O₃S

SMILES:

Clc1ccc(OCCN(C)c2ncc(S(=O)(=O)N3CCCCC3)cc2)cc1

InChI:

InChI=1/C19H24ClN3O3S/c1-22(13-14-26-17-7-5-16(20)6-8-17)19-10-9-18(15-21-19)27(24,25)23-11-3-2-4-12-23/h5-10,15H,2-4,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3158 kcal/mol

Physical Properties
Molecular Weight: 409.938 g/mol	logS: -3.61213	SlogP: 3.4248	Reactive groups: 0

Topological Properties
Globularity: 0.0686449	Sterimol/B1: 2.35484	Sterimol/B2: 3.78913	Sterimol/B3: 4.20413
Sterimol/B4: 9.80174	Sterimol/L: 18.2994

Surface and Volume Properties
Accessible surface: 662.474	Positive charged surface: 422.271	Negative charged surface: 240.202	Volume: 373.875
Hydrophobic surface: 590.787	Hydrophilic surface: 71.687

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

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Parent related molecule:

MMs01397047
ENAMINE-ZINC03363196