MMsINC Database Search


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MMsINC code: MMs01973483

Type: Tautomer
Formula: C₁₇H₁₆O₂S

SMILES:

S(\C(=C(/O)\C)\C(=O)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H16O2S/c1-12-8-10-15(11-9-12)20-17(13(2)18)16(19)14-6-4-3-5-7-14/h3-11,18H,1-2H3/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2514 kcal/mol

Physical Properties
Molecular Weight: 284.379 g/mol	logS: -5.23226	SlogP: 4.75952	Reactive groups: 1

Topological Properties
Globularity: 0.201069	Sterimol/B1: 3.07487	Sterimol/B2: 3.26305	Sterimol/B3: 4.84498
Sterimol/B4: 7.71286	Sterimol/L: 13.4304

Surface and Volume Properties
Accessible surface: 517.226	Positive charged surface: 274.042	Negative charged surface: 243.184	Volume: 278.375
Hydrophobic surface: 446.553	Hydrophilic surface: 70.673

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01973480
IFLAB-ZINC00086555