MMsINC Database Search


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MMsINC code: MMs00025152

Type: Neutral
Formula: C₁₇H₁₂OS

SMILES:

s1cccc1\C=C\C(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H12OS/c18-17(10-9-16-6-3-11-19-16)15-8-7-13-4-1-2-5-14(13)12-15/h1-12H/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0273 kcal/mol

Physical Properties
Molecular Weight: 264.348 g/mol	logS: -5.64806	SlogP: 4.7974	Reactive groups: 1

Topological Properties
Globularity: 1.54113e-07	Sterimol/B1: 2.17793	Sterimol/B2: 2.19207	Sterimol/B3: 3.40023
Sterimol/B4: 4.85271	Sterimol/L: 16.9717

Surface and Volume Properties
Accessible surface: 502.329	Positive charged surface: 211.534	Negative charged surface: 279.724	Volume: 258.875
Hydrophobic surface: 467.758	Hydrophilic surface: 34.571

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.