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MMsINC code: MMs03538172

Type: Neutral
Formula: C₈H₈ClNO₅S

SMILES:

Clc1cc(N[SH](=O)=O)ccc1OCC(O)=O

InChI:

InChI=1/C8H8ClNO5S/c9-6-3-5(10-16(13)14)1-2-7(6)15-4-8(11)12/h1-3,16H,4H2,(H,11,12)(H,10,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3675 kcal/mol

Physical Properties
Molecular Weight: 265.673 g/mol	logS: -2.6147	SlogP: 0.7417	Reactive groups: 0

Topological Properties
Globularity: 0.0269079	Sterimol/B1: 2.27282	Sterimol/B2: 2.52823	Sterimol/B3: 3.81967
Sterimol/B4: 6.40007	Sterimol/L: 15.1037

Surface and Volume Properties
Accessible surface: 430.933	Positive charged surface: 195.162	Negative charged surface: 235.77	Volume: 197.875
Hydrophobic surface: 215.3	Hydrophilic surface: 215.633

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

MMs03538173
PUBCHEM-ZINC06092079