MMsINC Database Search


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MMsINC code: MMs02354941

Type: Ionized
Formula: C₆H₅ClNO₃S-

SMILES:

Clc1ccc(NS(=O)(=O)[O-])cc1

InChI:

InChI=1/C6H6ClNO3S/c7-5-1-3-6(4-2-5)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)=-5.95335 kcal/mol

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

Topological Properties
Globularity: 0.0779647	Sterimol/B1: 2.45852	Sterimol/B2: 2.49806	Sterimol/B3: 3.61844
Sterimol/B4: 4.96633	Sterimol/L: 11.9985

Surface and Volume Properties
Accessible surface: 344.202	Positive charged surface: 104.963	Negative charged surface: 239.239	Volume: 150.375
Hydrophobic surface: 208.094	Hydrophilic surface: 136.108

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:

MMs02354940
NCID-ZINC01732183