MMsINC Database Search


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

MMsINC code: MMs00086381

Type: Neutral
Formula: C₁₆H₂₁N₃OS

SMILES:

S(CC(=O)NC1CCCCC1)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C16H21N3OS/c1-11-7-8-13-14(9-11)19-16(18-13)21-10-15(20)17-12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8182 kcal/mol

Physical Properties
Molecular Weight: 303.43 g/mol	logS: -5.54535	SlogP: 3.41232	Reactive groups: 0

Topological Properties
Globularity: 0.0246976	Sterimol/B1: 2.37718	Sterimol/B2: 3.08747	Sterimol/B3: 3.62869
Sterimol/B4: 6.47822	Sterimol/L: 18.939

Surface and Volume Properties
Accessible surface: 580.634	Positive charged surface: 391.832	Negative charged surface: 188.801	Volume: 297.5
Hydrophobic surface: 450.512	Hydrophilic surface: 130.122

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00086382
ASINEX-ZINC00181609