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MMsINC code: MMs01703679

Type: Neutral
Formula: C₁₄H₁₂ClNO₅S

SMILES:

Clc1cc(NS(=O)(=O)c2ccccc2OC)c(cc1)C(O)=O

InChI:

InChI=1/C14H12ClNO5S/c1-21-12-4-2-3-5-13(12)22(19,20)16-11-8-9(15)6-7-10(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)=61.6855 kcal/mol

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

Topological Properties
Globularity: 0.162616	Sterimol/B1: 2.43249	Sterimol/B2: 2.50369	Sterimol/B3: 5.76278
Sterimol/B4: 8.30678	Sterimol/L: 12.7151

Surface and Volume Properties
Accessible surface: 510.548	Positive charged surface: 264.361	Negative charged surface: 246.188	Volume: 275.25
Hydrophobic surface: 353.555	Hydrophilic surface: 156.993

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

MMs01703680
ENAMINE-ZINC06843909