MMsINC Database Search


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MMsINC code: MMs01369531

Type: Neutral
Formula: C₁₄H₁₂ClNO₅S

SMILES:

Clc1cc(NS(=O)(=O)c2cc(ccc2)C(O)=O)ccc1OC

InChI:

InChI=1/C14H12ClNO5S/c1-21-13-6-5-10(8-12(13)15)16-22(19,20)11-4-2-3-9(7-11)14(17)18/h2-8,16H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0726 kcal/mol

Physical Properties
Molecular Weight: 341.771 g/mol	logS: -3.80079	SlogP: 2.8476	Reactive groups: 0

Topological Properties
Globularity: 0.176222	Sterimol/B1: 2.16995	Sterimol/B2: 3.72991	Sterimol/B3: 4.64829
Sterimol/B4: 7.1263	Sterimol/L: 14.1306

Surface and Volume Properties
Accessible surface: 523.377	Positive charged surface: 269.426	Negative charged surface: 253.951	Volume: 277.875
Hydrophobic surface: 343.602	Hydrophilic surface: 179.775

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01369532
ENAMINE-ZINC03319821