MMsINC Database Search


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MMsINC code: MMs00045043

Type: Ionized
Formula: C₁₁H₇O₂S-

SMILES:

s1c(ccc1C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C11H8O2S/c12-11(13)10-7-6-9(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)=38.0215 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -3.81658	SlogP: 1.7786	Reactive groups: 0

Topological Properties
Globularity: 0.032159	Sterimol/B1: 2.7037	Sterimol/B2: 2.74688	Sterimol/B3: 3.53543
Sterimol/B4: 3.72578	Sterimol/L: 13.3986

Surface and Volume Properties
Accessible surface: 387.646	Positive charged surface: 158.229	Negative charged surface: 229.417	Volume: 183.625
Hydrophobic surface: 296.559	Hydrophilic surface: 91.087

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:

MMs00045042
APOLLO-ZINC00158686