MMsINC Database Search


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MMsINC code: MMs03294457

Type: Neutral
Formula: C₂₁H₁₄OS

SMILES:

s1c(ccc1C(=O)\C=C\c1ccccc1)C#Cc1ccccc1

InChI:

InChI=1/C21H14OS/c22-20(15-12-18-9-5-2-6-10-18)21-16-14-19(23-21)13-11-17-7-3-1-4-8-17/h1-10,12,14-16H/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6299 kcal/mol

Physical Properties
Molecular Weight: 314.408 g/mol	logS: -6.5928	SlogP: 5.04401	Reactive groups: 1

Topological Properties
Globularity: 1.89565e-07	Sterimol/B1: 2.17446	Sterimol/B2: 2.19554	Sterimol/B3: 2.59038
Sterimol/B4: 7.99358	Sterimol/L: 20.2318

Surface and Volume Properties
Accessible surface: 616.223	Positive charged surface: 276.489	Negative charged surface: 339.734	Volume: 316.5
Hydrophobic surface: 579.495	Hydrophilic surface: 36.728

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.