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MMsINC code: MMs01518018

Type: Neutral
Formula: C₁₈H₂₃ClN₃O₃S+

SMILES:

Clc1ccc(cc1)C[NH+](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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2893 kcal/mol

Physical Properties
Molecular Weight: 396.919 g/mol	logS: -4.19478	SlogP: 0.62737	Reactive groups: 0

Topological Properties
Globularity: 0.0404799	Sterimol/B1: 2.38033	Sterimol/B2: 2.92111	Sterimol/B3: 5.19609
Sterimol/B4: 5.65415	Sterimol/L: 22.3169

Surface and Volume Properties
Accessible surface: 688.12	Positive charged surface: 392.398	Negative charged surface: 295.721	Volume: 364.125
Hydrophobic surface: 481.645	Hydrophilic surface: 206.475

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs01518020
ENAMINE-ZINC03585496