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MMsINC code: MMs02779645

Type: Ionized
Formula: C₁₅H₁₄ClN₂O₄S-

SMILES:

Clc1ccc(OCC(=O)NCc2ccc(S(=O)([O-])=[NH])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,(H3,17,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6851 kcal/mol

Physical Properties
Molecular Weight: 353.806 g/mol	logS: -4.36102	SlogP: 2.2732	Reactive groups: 0

Topological Properties
Globularity: 0.0384023	Sterimol/B1: 2.43985	Sterimol/B2: 3.83709	Sterimol/B3: 4.86265
Sterimol/B4: 5.20174	Sterimol/L: 19.9801

Surface and Volume Properties
Accessible surface: 600.288	Positive charged surface: 268.545	Negative charged surface: 331.743	Volume: 299.75
Hydrophobic surface: 430.885	Hydrophilic surface: 169.403

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:

MMs02779644
PUBCHEM-ZINC01149887