MMsINC Database Search


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MMsINC code: MMs00210150

Type: Ionized
Formula: C₁₉H₂₃ClN₃O₄S+

SMILES:

Clc1ccc(NC(=O)C[NH+]2CCOCC2)cc1NS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C19H22ClN3O4S/c1-14-2-5-16(6-3-14)28(25,26)22-18-12-15(4-7-17(18)20)21-19(24)13-23-8-10-27-11-9-23/h2-7,12,22H,8-11,13H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0853 kcal/mol

Physical Properties
Molecular Weight: 424.929 g/mol	logS: -4.622	SlogP: 1.30282	Reactive groups: 0

Topological Properties
Globularity: 0.0909797	Sterimol/B1: 2.15848	Sterimol/B2: 4.49987	Sterimol/B3: 5.00283
Sterimol/B4: 8.36118	Sterimol/L: 17.255

Surface and Volume Properties
Accessible surface: 662.332	Positive charged surface: 416.524	Negative charged surface: 245.808	Volume: 378.75
Hydrophobic surface: 507.885	Hydrophilic surface: 154.447

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs00210149
ASINEX-ZINC00892308