MMsINC Database Search


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

MMsINC code: MMs03135778

Type: Neutral
Formula: C₁₇H₁₈O₅S₂

SMILES:

S1(=O)(=O)Cc2cc(OC)cc(CS(=O)(=O)Cc3ccc(C1)cc3)c2

InChI:

InChI=1/C17H18O5S2/c1-22-17-7-15-6-16(8-17)12-24(20,21)10-14-3-2-13(4-5-14)9-23(18,19)11-15/h2-8H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.259 kcal/mol

Physical Properties
Molecular Weight: 366.458 g/mol	logS: -3.49502	SlogP: 3.3042	Reactive groups: 0

Topological Properties
Globularity: 0.220465	Sterimol/B1: 3.35325	Sterimol/B2: 3.42602	Sterimol/B3: 4.09418
Sterimol/B4: 7.59868	Sterimol/L: 12.4021

Surface and Volume Properties
Accessible surface: 501.817	Positive charged surface: 311.024	Negative charged surface: 190.792	Volume: 306
Hydrophobic surface: 376.296	Hydrophilic surface: 125.521

Pharmacophoric Properties
Hydrogen bond donors: 0	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.