MMsINC Database Search


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MMsINC code: MMs00837218

Type: Ionized
Formula: C₁₃H₉ClNO₅S-

SMILES:

Clc1cc(NS(=O)(=O)c2cc(ccc2)C(=O)[O-])ccc1O

InChI:

InChI=1/C13H10ClNO5S/c14-11-7-9(4-5-12(11)16)15-21(19,20)10-3-1-2-8(6-10)13(17)18/h1-7,15-16H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8684 kcal/mol

Physical Properties
Molecular Weight: 326.736 g/mol	logS: -3.64891	SlogP: 1.2099	Reactive groups: 0

Topological Properties
Globularity: 0.277844	Sterimol/B1: 3.30751	Sterimol/B2: 5.16406	Sterimol/B3: 5.32302
Sterimol/B4: 5.63039	Sterimol/L: 11.7126

Surface and Volume Properties
Accessible surface: 470.108	Positive charged surface: 177.47	Negative charged surface: 292.637	Volume: 256.125
Hydrophobic surface: 265.074	Hydrophilic surface: 205.034

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00837217
CHEMDIV-ZINC00189859