MMsINC Database Search


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MMsINC code: MMs03470321

Type: Tautomer
Formula: C₁₅H₁₂O₄S

SMILES:

s1cc(cc1Cc1ccccc1)C(=O)\C=C(\O)/C(O)=O

InChI:

InChI=1/C15H12O4S/c16-13(8-14(17)15(18)19)11-7-12(20-9-11)6-10-4-2-1-3-5-10/h1-5,7-9,17H,6H2,(H,18,19)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7799 kcal/mol

Physical Properties
Molecular Weight: 288.323 g/mol	logS: -3.47513	SlogP: 3.04807	Reactive groups: 1

Topological Properties
Globularity: 0.0777824	Sterimol/B1: 2.21731	Sterimol/B2: 3.32126	Sterimol/B3: 5.21577
Sterimol/B4: 5.92936	Sterimol/L: 14.9409

Surface and Volume Properties
Accessible surface: 505.026	Positive charged surface: 252.295	Negative charged surface: 252.731	Volume: 261
Hydrophobic surface: 349.09	Hydrophilic surface: 155.936

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs03470319
PUBCHEM-ZINC05974616