MMsINC Database Search


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MMsINC code: MMs02322177

Type: Ionized
Formula: C₆H₅ClNO₃S-

SMILES:

Clc1cc(S(=O)(=O)[O-])ccc1N

InChI:

InChI=1/C6H6ClNO3S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3H,8H2,(H,9,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1772 kcal/mol

Physical Properties
Molecular Weight: 206.629 g/mol	logS: -1.96164	SlogP: 0.8263	Reactive groups: 0

Topological Properties
Globularity: 0.0345502	Sterimol/B1: 2.46999	Sterimol/B2: 2.64995	Sterimol/B3: 3.21805
Sterimol/B4: 5.93696	Sterimol/L: 10.1016

Surface and Volume Properties
Accessible surface: 341.041	Positive charged surface: 113.549	Negative charged surface: 227.491	Volume: 151.75
Hydrophobic surface: 170.744	Hydrophilic surface: 170.297

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

search links for this molecule:

Parent related molecule:

MMs02322176
NCID-ZINC01689743