MMsINC Database Search


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

MMsINC code: MMs00862073

Type: Neutral
Formula: C₁₈H₂₀BrNO₄S₂

SMILES:

Brc1cc(ccc1OC)C1SCCN1S(=O)(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C18H20BrNO4S2/c1-3-24-14-5-7-15(8-6-14)26(21,22)20-10-11-25-18(20)13-4-9-17(23-2)16(19)12-13/h4-9,12,18H,3,10-11H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6623 kcal/mol

Physical Properties
Molecular Weight: 458.397 g/mol	logS: -5.60615	SlogP: 4.3882	Reactive groups: 0

Topological Properties
Globularity: 0.115483	Sterimol/B1: 3.28187	Sterimol/B2: 4.51052	Sterimol/B3: 5.01786
Sterimol/B4: 7.92566	Sterimol/L: 14.6635

Surface and Volume Properties
Accessible surface: 582.051	Positive charged surface: 350.893	Negative charged surface: 231.157	Volume: 362.375
Hydrophobic surface: 456.483	Hydrophilic surface: 125.568

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.