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MMsINC code: MMs03128854

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₅S

SMILES:

Clc1ccc(cc1S(=O)(=O)N)C(=O)NC(C(O)=O)c1ccccc1

InChI:

InChI=1/C15H13ClN2O5S/c16-11-7-6-10(8-12(11)24(17,22)23)14(19)18-13(15(20)21)9-4-2-1-3-5-9/h1-8,13H,(H,18,19)(H,20,21)(H2,17,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3105 kcal/mol

Physical Properties
Molecular Weight: 368.797 g/mol	logS: -4.25565	SlogP: 1.6386	Reactive groups: 0

Topological Properties
Globularity: 0.0604765	Sterimol/B1: 3.07244	Sterimol/B2: 3.08772	Sterimol/B3: 4.31645
Sterimol/B4: 6.05612	Sterimol/L: 16.4252

Surface and Volume Properties
Accessible surface: 568.532	Positive charged surface: 249.369	Negative charged surface: 319.163	Volume: 296.625
Hydrophobic surface: 330.95	Hydrophilic surface: 237.582

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03128855
PUBCHEM-ZINC04528859