MMsINC Database Search


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

MMsINC code: MMs00538027

Type: Neutral
Formula: C₁₈H₂₇N₃O₃S

SMILES:

S(=O)(=O)(NCCN(CCC)CCC)c1c2c(nccc2)c(OC)cc1

InChI:

InChI=1/C18H27N3O3S/c1-4-12-21(13-5-2)14-11-20-25(22,23)17-9-8-16(24-3)18-15(17)7-6-10-19-18/h6-10,20H,4-5,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8901 kcal/mol

Physical Properties
Molecular Weight: 365.498 g/mol	logS: -2.81763	SlogP: 2.6437	Reactive groups: 0

Topological Properties
Globularity: 0.145649	Sterimol/B1: 3.96605	Sterimol/B2: 4.47663	Sterimol/B3: 5.80682
Sterimol/B4: 7.25339	Sterimol/L: 16.4203

Surface and Volume Properties
Accessible surface: 648.274	Positive charged surface: 460.93	Negative charged surface: 185.036	Volume: 351.25
Hydrophobic surface: 498.763	Hydrophilic surface: 149.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00538028
CHEMBLOCK-ZINC03618276