MMsINC Database Search


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MMsINC code: MMs00045060

Type: Ionized
Formula: C₁₁H₇O₂S-

SMILES:

s1cccc1-c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C11H8O2S/c12-11(13)9-5-3-8(4-6-9)10-2-1-7-14-10/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)=36.7994 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -3.66366	SlogP: 1.7786	Reactive groups: 0

Topological Properties
Globularity: 0.0227134	Sterimol/B1: 2.31272	Sterimol/B2: 3.1307	Sterimol/B3: 3.29534
Sterimol/B4: 4.14139	Sterimol/L: 13.0312

Surface and Volume Properties
Accessible surface: 387.047	Positive charged surface: 151.37	Negative charged surface: 235.677	Volume: 185.75
Hydrophobic surface: 296.669	Hydrophilic surface: 90.378

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:

MMs00045059
APOLLO-ZINC00158700