MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03805750

Type: Neutral
Formula: C₁₇H₁₂OS

SMILES:

s1cccc1C(=O)\C=C\c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H12OS/c18-16(17-9-4-12-19-17)11-10-14-7-3-6-13-5-1-2-8-15(13)14/h1-12H/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.571 kcal/mol

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

Topological Properties
Globularity: 1.66753e-07	Sterimol/B1: 2.17741	Sterimol/B2: 2.19259	Sterimol/B3: 3.42435
Sterimol/B4: 6.30009	Sterimol/L: 16.1428

Surface and Volume Properties
Accessible surface: 496.23	Positive charged surface: 204.57	Negative charged surface: 280.59	Volume: 258
Hydrophobic surface: 460.489	Hydrophilic surface: 35.741

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.