MMsINC Database Search


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MMsINC code: MMs02354940

Type: Neutral
Formula: C₆H₆ClNO₃S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.8065 kcal/mol

Physical Properties
Molecular Weight: 207.637 g/mol	logS: -1.86653	SlogP: 0.989	Reactive groups: 0

Topological Properties
Globularity: 0.0525001	Sterimol/B1: 2.39715	Sterimol/B2: 2.54739	Sterimol/B3: 3.53777
Sterimol/B4: 5.27173	Sterimol/L: 11.7792

Surface and Volume Properties
Accessible surface: 351.93	Positive charged surface: 134.503	Negative charged surface: 217.427	Volume: 153.25
Hydrophobic surface: 208.419	Hydrophilic surface: 143.511

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs02354941
NCID-ZINC01732183