MMsINC Database Search


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MMsINC code: MMs02322176

Type: Neutral
Formula: C₆H₆ClNO₃S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7993 kcal/mol

Physical Properties
Molecular Weight: 207.637 g/mol	logS: -1.89012	SlogP: 0.6032	Reactive groups: 0

Topological Properties
Globularity: 0.0411618	Sterimol/B1: 2.47171	Sterimol/B2: 2.57257	Sterimol/B3: 3.00945
Sterimol/B4: 5.89439	Sterimol/L: 10.6841

Surface and Volume Properties
Accessible surface: 347.85	Positive charged surface: 137.446	Negative charged surface: 210.404	Volume: 153.75
Hydrophobic surface: 173.478	Hydrophilic surface: 174.372

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

MMs02322177
NCID-ZINC01689743