MMsINC Database Search


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MMsINC code: MMs01418936

Type: Ionized
Formula: C₁₁H₇O₂S-

SMILES:

s1ccc(-c2ccccc2)c1C(=O)[O-]

InChI:

InChI=1/C11H8O2S/c12-11(13)10-9(6-7-14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7685 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -3.84778	SlogP: 1.7786	Reactive groups: 0

Topological Properties
Globularity: 0.129909	Sterimol/B1: 2.78466	Sterimol/B2: 3.57152	Sterimol/B3: 4.0055
Sterimol/B4: 5.04606	Sterimol/L: 11.4783

Surface and Volume Properties
Accessible surface: 381.092	Positive charged surface: 145.56	Negative charged surface: 235.532	Volume: 184.5
Hydrophobic surface: 304.426	Hydrophilic surface: 76.666

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:

MMs01418935
ENAMINE-ZINC03399123