MMsINC Database Search


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

MMsINC code: MMs02867910

Type: Neutral
Formula: C₁₇H₁₄O₃S

SMILES:

S(Oc1c2c(ccc1)cccc2)(=O)(=O)c1ccccc1C

InChI:

InChI=1/C17H14O3S/c1-13-7-2-5-12-17(13)21(18,19)20-16-11-6-9-14-8-3-4-10-15(14)16/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2031 kcal/mol

Physical Properties
Molecular Weight: 298.362 g/mol	logS: -5.52056	SlogP: 3.91592	Reactive groups: 0

Topological Properties
Globularity: 0.138398	Sterimol/B1: 2.16074	Sterimol/B2: 2.27227	Sterimol/B3: 5.20384
Sterimol/B4: 7.06376	Sterimol/L: 13.863

Surface and Volume Properties
Accessible surface: 489.898	Positive charged surface: 239.493	Negative charged surface: 242.212	Volume: 271.75
Hydrophobic surface: 439.044	Hydrophilic surface: 50.854

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.