MMsINC Database Search


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

MMsINC code: MMs02224009

Type: Neutral
Formula: C₁₅H₁₆O₂S

SMILES:

S(=O)(=O)(c1ccc(cc1)C(C)C)c1ccccc1

InChI:

InChI=1/C15H16O2S/c1-12(2)13-8-10-15(11-9-13)18(16,17)14-6-4-3-5-7-14/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4327 kcal/mol

Physical Properties
Molecular Weight: 260.357 g/mol	logS: -4.85379	SlogP: 3.6428	Reactive groups: 0

Topological Properties
Globularity: 0.134465	Sterimol/B1: 3.99612	Sterimol/B2: 4.2071	Sterimol/B3: 4.31518
Sterimol/B4: 4.41608	Sterimol/L: 14.1641

Surface and Volume Properties
Accessible surface: 486.24	Positive charged surface: 255.473	Negative charged surface: 230.767	Volume: 253.875
Hydrophobic surface: 388.776	Hydrophilic surface: 97.464

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.