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MMsINC code: MMs02763982

Type: Ionized
Formula: C₁₈H₁₄ClFN₃O₄S-

SMILES:

Clc1cccc(F)c1-c1noc(C)c1C(=O)NCc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C18H15ClFN3O4S/c1-10-15(17(23-27-10)16-13(19)3-2-4-14(16)20)18(24)22-9-11-5-7-12(8-6-11)28(21,25)26/h2-8H,9H2,1H3,(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)=31.6218 kcal/mol

Physical Properties
Molecular Weight: 422.844 g/mol	logS: -5.9341	SlogP: 3.61052	Reactive groups: 0

Topological Properties
Globularity: 0.130356	Sterimol/B1: 3.60812	Sterimol/B2: 4.18717	Sterimol/B3: 5.0085
Sterimol/B4: 5.42025	Sterimol/L: 16.3155

Surface and Volume Properties
Accessible surface: 563.903	Positive charged surface: 237.046	Negative charged surface: 326.858	Volume: 346.25
Hydrophobic surface: 411.699	Hydrophilic surface: 152.204

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:

MMs02763981
PUBCHEM-ZINC01071136