MMsINC Database Search


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MMsINC code: MMs01772656

Type: Tautomer
Formula: C₁₄H₁₀O₃S

SMILES:

s1cc(c2c1cccc2)C1C(=O)C(C)=C(O)C1=O

InChI:

InChI=1/C14H10O3S/c1-7-12(15)11(14(17)13(7)16)9-6-18-10-5-3-2-4-8(9)10/h2-6,11,16H,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0146 kcal/mol

Physical Properties
Molecular Weight: 258.297 g/mol	logS: -3.80329	SlogP: 2.9687	Reactive groups: 1

Topological Properties
Globularity: 0.124029	Sterimol/B1: 2.52212	Sterimol/B2: 3.57988	Sterimol/B3: 5.00756
Sterimol/B4: 5.62357	Sterimol/L: 13.6474

Surface and Volume Properties
Accessible surface: 447.196	Positive charged surface: 208.709	Negative charged surface: 234.188	Volume: 228.875
Hydrophobic surface: 326.943	Hydrophilic surface: 120.253

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs01772655
IBS-ZINC01751162