MMsINC Database Search


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

MMsINC code: MMs01372992

Type: Neutral
Formula: C₁₅H₂₀BrNOS

SMILES:

Brc1ccc(cc1)C(NC(=O)CSC1CCCC1)C

InChI:

InChI=1/C15H20BrNOS/c1-11(12-6-8-13(16)9-7-12)17-15(18)10-19-14-4-2-3-5-14/h6-9,11,14H,2-5,10H2,1H3,(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8545 kcal/mol

Physical Properties
Molecular Weight: 342.301 g/mol	logS: -4.89641	SlogP: 4.3976	Reactive groups: 0

Topological Properties
Globularity: 0.0499204	Sterimol/B1: 2.20708	Sterimol/B2: 2.51602	Sterimol/B3: 4.21227
Sterimol/B4: 7.43285	Sterimol/L: 17.9774

Surface and Volume Properties
Accessible surface: 575.923	Positive charged surface: 323.856	Negative charged surface: 252.067	Volume: 299.25
Hydrophobic surface: 491.446	Hydrophilic surface: 84.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.