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MMsINC code: MMs01518019

Type: Tautomer
Formula: C₁₈H₂₂ClN₃O₃S

SMILES:

Clc1ccc(cc1)CN(CC(=O)NCCc1ccc(S(=O)(=O)N)cc1)C

InChI:

InChI=1/C18H22ClN3O3S/c1-22(12-15-2-6-16(19)7-3-15)13-18(23)21-11-10-14-4-8-17(9-5-14)26(20,24)25/h2-9H,10-13H2,1H3,(H,21,23)(H2,20,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.895 kcal/mol

Physical Properties
Molecular Weight: 395.911 g/mol	logS: -4.21917	SlogP: 2.04447	Reactive groups: 0

Topological Properties
Globularity: 0.0464757	Sterimol/B1: 2.74537	Sterimol/B2: 3.14195	Sterimol/B3: 4.93475
Sterimol/B4: 5.41226	Sterimol/L: 22.3979

Surface and Volume Properties
Accessible surface: 672.321	Positive charged surface: 383.786	Negative charged surface: 288.536	Volume: 357.25
Hydrophobic surface: 492.823	Hydrophilic surface: 179.498

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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Parent related molecule:

MMs01518018
ENAMINE-ZINC03585496