MMsINC Database Search


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

MMsINC code: MMs03611549

Type: Neutral
Formula: C₂₀H₁₇BrN₂OS

SMILES:

Brc1cc(\C=C(\C#N)/c2sc3c(n2)cccc3)c(OCCCC)cc1

InChI:

InChI=1/C20H17BrN2OS/c1-2-3-10-24-18-9-8-16(21)12-14(18)11-15(13-22)20-23-17-6-4-5-7-19(17)25-20/h4-9,11-12H,2-3,10H2,1H3/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8177 kcal/mol

Physical Properties
Molecular Weight: 413.339 g/mol	logS: -6.72102	SlogP: 6.30188	Reactive groups: 0

Topological Properties
Globularity: 0.0664013	Sterimol/B1: 3.34382	Sterimol/B2: 5.0488	Sterimol/B3: 5.53312
Sterimol/B4: 6.38855	Sterimol/L: 18.5156

Surface and Volume Properties
Accessible surface: 631.844	Positive charged surface: 332.315	Negative charged surface: 299.528	Volume: 354
Hydrophobic surface: 514.043	Hydrophilic surface: 117.801

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.