MMsINC Database Search


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

MMsINC code: MMs00183175

Type: Neutral
Formula: C₁₈H₂₅BrN₂O₃S

SMILES:

BrCS(=O)(=O)N1CCc2c(cccc2)C1CNC(=O)C1CCCCC1

InChI:

InChI=1/C18H25BrN2O3S/c19-13-25(23,24)21-11-10-14-6-4-5-9-16(14)17(21)12-20-18(22)15-7-2-1-3-8-15/h4-6,9,15,17H,1-3,7-8,10-13H2,(H,20,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.992 kcal/mol

Physical Properties
Molecular Weight: 429.379 g/mol	logS: -4.25247	SlogP: 3.05997	Reactive groups: 1

Topological Properties
Globularity: 0.191105	Sterimol/B1: 2.49308	Sterimol/B2: 3.1755	Sterimol/B3: 4.99693
Sterimol/B4: 10.6944	Sterimol/L: 13.0611

Surface and Volume Properties
Accessible surface: 598.593	Positive charged surface: 368.848	Negative charged surface: 229.745	Volume: 357.25
Hydrophobic surface: 467.074	Hydrophilic surface: 131.519

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.