MMsINC Database Search


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

MMsINC code: MMs00101287

Type: Neutral
Formula: C₁₆H₁₆O₅S

SMILES:

S(=O)(=O)(CCC(=O)c1ccc(O)cc1O)c1ccc(cc1)C

InChI:

InChI=1/C16H16O5S/c1-11-2-5-13(6-3-11)22(20,21)9-8-15(18)14-7-4-12(17)10-16(14)19/h2-7,10,17,19H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4609 kcal/mol

Physical Properties
Molecular Weight: 320.365 g/mol	logS: -3.25676	SlogP: 2.45292	Reactive groups: 0

Topological Properties
Globularity: 0.0407616	Sterimol/B1: 3.53306	Sterimol/B2: 3.54212	Sterimol/B3: 3.79268
Sterimol/B4: 5.07755	Sterimol/L: 18.5666

Surface and Volume Properties
Accessible surface: 556.189	Positive charged surface: 307.701	Negative charged surface: 248.489	Volume: 284.25
Hydrophobic surface: 379.439	Hydrophilic surface: 176.75

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.