MMsINC Database Search


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MMsINC code: MMs03070071

Type: Ionized
Formula: C₁₅H₁₃O₂S-

SMILES:

S(Cc1ccccc1)c1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C15H14O2S/c16-15(17)10-12-6-8-14(9-7-12)18-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7218 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -4.4655	SlogP: 2.53767	Reactive groups: 0

Topological Properties
Globularity: 0.0478432	Sterimol/B1: 3.49765	Sterimol/B2: 3.7667	Sterimol/B3: 3.97862
Sterimol/B4: 3.98172	Sterimol/L: 15.7991

Surface and Volume Properties
Accessible surface: 498.861	Positive charged surface: 245.695	Negative charged surface: 253.167	Volume: 250.625
Hydrophobic surface: 376.293	Hydrophilic surface: 122.568

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:

MMs03070070
PUBCHEM-ZINC03750855