MMsINC Database Search


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MMsINC code: MMs02202210

Type: Neutral
Formula: C₆H₅Cl₂NO₃S

SMILES:

Clc1cc(S(O)(=O)=O)cc(Cl)c1N

InChI:

InChI=1/C6H5Cl2NO3S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2H,9H2,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1914 kcal/mol

Physical Properties
Molecular Weight: 242.082 g/mol	logS: -2.62441	SlogP: 1.2566	Reactive groups: 0

Topological Properties
Globularity: 0.040644	Sterimol/B1: 2.56317	Sterimol/B2: 3.01584	Sterimol/B3: 3.55259
Sterimol/B4: 5.95025	Sterimol/L: 10.6876

Surface and Volume Properties
Accessible surface: 364.751	Positive charged surface: 112.835	Negative charged surface: 251.915	Volume: 167
Hydrophobic surface: 200.808	Hydrophilic surface: 163.943

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

MMs02202211
NANOSIN-ZINC02168224