MMsINC Database Search


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MMsINC code: MMs01233948

Type: Neutral
Formula: C₁₃H₁₀ClNO₄S

SMILES:

Clc1cc(NS(=O)(=O)c2cc(ccc2)C(O)=O)ccc1

InChI:

InChI=1/C13H10ClNO4S/c14-10-4-2-5-11(8-10)15-20(18,19)12-6-1-3-9(7-12)13(16)17/h1-8,15H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3177 kcal/mol

Physical Properties
Molecular Weight: 311.745 g/mol	logS: -3.75041	SlogP: 2.839	Reactive groups: 0

Topological Properties
Globularity: 0.220057	Sterimol/B1: 3.20748	Sterimol/B2: 4.09011	Sterimol/B3: 5.03841
Sterimol/B4: 6.19833	Sterimol/L: 12.1009

Surface and Volume Properties
Accessible surface: 483.337	Positive charged surface: 214.478	Negative charged surface: 268.858	Volume: 251.625
Hydrophobic surface: 307.018	Hydrophilic surface: 176.319

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

MMs01233949
ENAMINE-ZINC00616223