MMsINC Database Search


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MMsINC code: MMs03537204

Type: Ionized
Formula: C₆H₂Cl₃O₃S-

SMILES:

Clc1cc(Cl)cc(Cl)c1S(=O)(=O)[O-]

InChI:

InChI=1/C6H3Cl3O3S/c7-3-1-4(8)6(5(9)2-3)13(10,11)12/h1-2H,(H,10,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.49 kcal/mol

Physical Properties
Molecular Weight: 260.504 g/mol	logS: -3.70934	SlogP: 2.5509	Reactive groups: 0

Topological Properties
Globularity: 0.0518295	Sterimol/B1: 2.60728	Sterimol/B2: 3.17095	Sterimol/B3: 3.6253
Sterimol/B4: 6.02951	Sterimol/L: 10.5406

Surface and Volume Properties
Accessible surface: 363.585	Positive charged surface: 56.7211	Negative charged surface: 306.864	Volume: 170.625
Hydrophobic surface: 264.809	Hydrophilic surface: 98.776

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:

MMs03537203
PUBCHEM-ZINC06091220