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MMsINC code: MMs02193445

Type: Ionized
Formula: C₁₉H₁₇ClN₃O₄S-

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C19H18ClN3O4S/c1-12-17(18(23-27-12)15-4-2-3-5-16(15)20)19(24)22-11-10-13-6-8-14(9-7-13)28(21,25)26/h2-9H,10-11H2,1H3,(H3,21,22,24,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5809 kcal/mol

Physical Properties
Molecular Weight: 418.881 g/mol	logS: -5.70059	SlogP: 3.24749	Reactive groups: 0

Topological Properties
Globularity: 0.0530253	Sterimol/B1: 1.969	Sterimol/B2: 3.22127	Sterimol/B3: 4.63691
Sterimol/B4: 10.2338	Sterimol/L: 17.1258

Surface and Volume Properties
Accessible surface: 642.568	Positive charged surface: 283.2	Negative charged surface: 359.368	Volume: 359.875
Hydrophobic surface: 485.218	Hydrophilic surface: 157.35

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

MMs02193444
NANOSIN-ZINC01064714