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MMsINC code: MMs01518020

Type: Ionized
Formula: C₁₈H₂₂ClN₃O₃S

SMILES:

Clc1ccc(cc1)C[NH+](CC(=O)NCCc1ccc(S(=O)([O-])=[NH])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,(H3,20,21,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0137 kcal/mol

Physical Properties
Molecular Weight: 395.911 g/mol	logS: -4.21917	SlogP: 0.95157	Reactive groups: 0

Topological Properties
Globularity: 0.0424872	Sterimol/B1: 2.40408	Sterimol/B2: 2.90789	Sterimol/B3: 5.16878
Sterimol/B4: 5.62763	Sterimol/L: 22.5464

Surface and Volume Properties
Accessible surface: 683.531	Positive charged surface: 365.583	Negative charged surface: 317.948	Volume: 361.125
Hydrophobic surface: 504.075	Hydrophilic surface: 179.456

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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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Parent related molecule:

MMs01518018
ENAMINE-ZINC03585496