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MMsINC code: MMs01570453

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₄S

SMILES:

Clc1ccc(cc1)C(=O)Nc1cc(S(=O)(=O)N)ccc1O

InChI:

InChI=1/C13H11ClN2O4S/c14-9-3-1-8(2-4-9)13(18)16-11-7-10(21(15,19)20)5-6-12(11)17/h1-7,17H,(H,16,18)(H2,15,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9965 kcal/mol

Physical Properties
Molecular Weight: 326.76 g/mol	logS: -3.95382	SlogP: 1.9453	Reactive groups: 0

Topological Properties
Globularity: 0.0437585	Sterimol/B1: 2.23492	Sterimol/B2: 3.09199	Sterimol/B3: 3.90207
Sterimol/B4: 6.43543	Sterimol/L: 16.1631

Surface and Volume Properties
Accessible surface: 520.931	Positive charged surface: 234.602	Negative charged surface: 286.329	Volume: 260.375
Hydrophobic surface: 313.038	Hydrophilic surface: 207.893

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01570454
ENAMINE-ZINC04965812