MMsINC Database Search


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

MMsINC code: MMs02315976

Type: Neutral
Formula: C₁₅H₂₀N₂OS

SMILES:

S(Cc1[n+]([O-])c(c2c(n1)cccc2)C)CCC(C)C

InChI:

InChI=1/C15H20N2OS/c1-11(2)8-9-19-10-15-16-14-7-5-4-6-13(14)12(3)17(15)18/h4-7,11H,8-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3944 kcal/mol

Physical Properties
Molecular Weight: 276.404 g/mol	logS: -5.13778	SlogP: 3.72232	Reactive groups: 0

Topological Properties
Globularity: 0.0406715	Sterimol/B1: 2.12137	Sterimol/B2: 2.93089	Sterimol/B3: 3.8385
Sterimol/B4: 7.32072	Sterimol/L: 17.2426

Surface and Volume Properties
Accessible surface: 540.149	Positive charged surface: 330.864	Negative charged surface: 203.975	Volume: 278.5
Hydrophobic surface: 416.564	Hydrophilic surface: 123.585

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.