MMsINC Database Search


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MMsINC code: MMs00044433

Type: Ionized
Formula: C₁₁H₆ClO₂S-

SMILES:

Clc1ccc(cc1)-c1cc(sc1)C(=O)[O-]

InChI:

InChI=1/C11H7ClO2S/c12-9-3-1-7(2-4-9)8-5-10(11(13)14)15-6-8/h1-6H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1362 kcal/mol

Physical Properties
Molecular Weight: 237.686 g/mol	logS: -4.58207	SlogP: 2.432	Reactive groups: 0

Topological Properties
Globularity: 0.0376793	Sterimol/B1: 2.26244	Sterimol/B2: 2.77283	Sterimol/B3: 3.24742
Sterimol/B4: 4.9576	Sterimol/L: 14.3597

Surface and Volume Properties
Accessible surface: 413.577	Positive charged surface: 130.337	Negative charged surface: 283.24	Volume: 199
Hydrophobic surface: 321.679	Hydrophilic surface: 91.898

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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:

MMs00044432
APOLLO-ZINC00154328