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MMsINC code: MMs02221896

Type: Ionized
Formula: C₈H₉ClNO₃S-

SMILES:

Clc1ccc(NC(S(=O)(=O)[O-])C)cc1

InChI:

InChI=1/C8H10ClNO3S/c1-6(14(11,12)13)10-8-4-2-7(9)3-5-8/h2-6,10H,1H3,(H,11,12,13)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1009 kcal/mol

Physical Properties
Molecular Weight: 234.683 g/mol	logS: -2.21564	SlogP: 1.6431	Reactive groups: 0

Topological Properties
Globularity: 0.109208	Sterimol/B1: 2.25935	Sterimol/B2: 2.85441	Sterimol/B3: 4.74386
Sterimol/B4: 4.76831	Sterimol/L: 12.8603

Surface and Volume Properties
Accessible surface: 404.438	Positive charged surface: 155.775	Negative charged surface: 248.663	Volume: 188.875
Hydrophobic surface: 269.215	Hydrophilic surface: 135.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02221895
NCID-ZINC01559041