MMsINC Database Search


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MMsINC code: MMs02354863

Type: Ionized
Formula: C₆H₅ClNO₃S-

SMILES:

Clc1cc(NS(=O)(=O)[O-])ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.02004 kcal/mol

Physical Properties
Molecular Weight: 206.629 g/mol	logS: -1.93805	SlogP: 1.2121	Reactive groups: 0

Topological Properties
Globularity: 0.080428	Sterimol/B1: 2.47004	Sterimol/B2: 2.84458	Sterimol/B3: 3.25297
Sterimol/B4: 5.95636	Sterimol/L: 10.8234

Surface and Volume Properties
Accessible surface: 347.948	Positive charged surface: 107.266	Negative charged surface: 240.682	Volume: 152.75
Hydrophobic surface: 211.343	Hydrophilic surface: 136.605

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:

MMs02354862
NCID-ZINC01732113