MMsINC Database Search


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MMsINC code: MMs02878559

Type: Ionized
Formula: C₇H₅Cl₂O₃S-

SMILES:

Clc1cc(S(=O)(=O)[O-])cc(Cl)c1C

InChI:

InChI=1/C7H6Cl2O3S/c1-4-6(8)2-5(3-7(4)9)13(10,11)12/h2-3H,1H3,(H,10,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0829 kcal/mol

Physical Properties
Molecular Weight: 240.086 g/mol	logS: -3.13552	SlogP: 2.20592	Reactive groups: 0

Topological Properties
Globularity: 0.0458053	Sterimol/B1: 2.53093	Sterimol/B2: 3.23387	Sterimol/B3: 4.79401
Sterimol/B4: 4.79431	Sterimol/L: 10.2132

Surface and Volume Properties
Accessible surface: 370.352	Positive charged surface: 93.3246	Negative charged surface: 277.027	Volume: 173.125
Hydrophobic surface: 256.547	Hydrophilic surface: 113.805

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02878558
PUBCHEM-ZINC02165012