MMsINC Database Search


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MMsINC code: MMs03858582

Type: Neutral
Formula: C₁₆H₂₂BrNO₃S

SMILES:

Brc1cc(OC)c(OC)cc1C1SCCC(=O)N1CCCC

InChI:

InChI=1/C16H22BrNO3S/c1-4-5-7-18-15(19)6-8-22-16(18)11-9-13(20-2)14(21-3)10-12(11)17/h9-10,16H,4-8H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.496 kcal/mol

Physical Properties
Molecular Weight: 388.326 g/mol	logS: -4.56374	SlogP: 4.326	Reactive groups: 0

Topological Properties
Globularity: 0.309601	Sterimol/B1: 2.43808	Sterimol/B2: 5.43726	Sterimol/B3: 5.91779
Sterimol/B4: 9.87822	Sterimol/L: 13.7342

Surface and Volume Properties
Accessible surface: 579.966	Positive charged surface: 385.484	Negative charged surface: 194.482	Volume: 328.75
Hydrophobic surface: 482.371	Hydrophilic surface: 97.595

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

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Ions/Tautomers related molecules: no related molecules available.