MMsINC Database Search


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MMsINC code: MMs01258018

Type: Neutral
Formula: C₁₃H₁₀ClNO₅S

SMILES:

Clc1ccc(NS(=O)(=O)c2cc(C(O)=O)c(O)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.403 kcal/mol

Physical Properties
Molecular Weight: 327.744 g/mol	logS: -3.38846	SlogP: 2.5446	Reactive groups: 0

Topological Properties
Globularity: 0.217391	Sterimol/B1: 2.96946	Sterimol/B2: 4.02685	Sterimol/B3: 5.12603
Sterimol/B4: 5.91261	Sterimol/L: 13.4318

Surface and Volume Properties
Accessible surface: 497.166	Positive charged surface: 229.359	Negative charged surface: 267.807	Volume: 257.375
Hydrophobic surface: 282.912	Hydrophilic surface: 214.254

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01258019
ENAMINE-ZINC02624943