MMsINC Database Search


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

MMsINC code: MMs03759444

Type: Neutral
Formula: C₁₇H₁₄OS

SMILES:

S(=O)(C)c1ccc(cc1)\C=C\1/C=Cc2c/1cccc2

InChI:

InChI=1/C17H14OS/c1-19(18)16-10-6-13(7-11-16)12-15-9-8-14-4-2-3-5-17(14)15/h2-12H,1H3/b15-12+/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2443 kcal/mol

Physical Properties
Molecular Weight: 266.364 g/mol	logS: -4.87359	SlogP: 3.9914	Reactive groups: 0

Topological Properties
Globularity: 0.0336155	Sterimol/B1: 2.27674	Sterimol/B2: 4.16367	Sterimol/B3: 4.26286
Sterimol/B4: 4.36471	Sterimol/L: 16.7085

Surface and Volume Properties
Accessible surface: 500.315	Positive charged surface: 272.51	Negative charged surface: 227.805	Volume: 262.375
Hydrophobic surface: 446.461	Hydrophilic surface: 53.854

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.