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MMsINC code: MMs02779644

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₄S

SMILES:

Clc1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N)cc2)cc1

InChI:

InChI=1/C15H15ClN2O4S/c16-12-3-5-13(6-4-12)22-10-15(19)18-9-11-1-7-14(8-2-11)23(17,20)21/h1-8H,9-10H2,(H,18,19)(H2,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0652 kcal/mol

Physical Properties
Molecular Weight: 354.814 g/mol	logS: -4.33663	SlogP: 1.949	Reactive groups: 0

Topological Properties
Globularity: 0.0326108	Sterimol/B1: 2.41998	Sterimol/B2: 3.62626	Sterimol/B3: 4.81613
Sterimol/B4: 4.92899	Sterimol/L: 20.4344

Surface and Volume Properties
Accessible surface: 597.642	Positive charged surface: 295.658	Negative charged surface: 301.984	Volume: 302.5
Hydrophobic surface: 400.662	Hydrophilic surface: 196.98

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02779645
PUBCHEM-ZINC01149887