MMsINC Database Search


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

MMsINC code: MMs01424328

Type: Neutral
Formula: C₂₁H₂₁N₃OS

SMILES:

S\1CCN(C(=O)CCc2c3c([nH]c2)cccc3)/C/1=N/Cc1ccccc1

InChI:

InChI=1/C21H21N3OS/c25-20(11-10-17-15-22-19-9-5-4-8-18(17)19)24-12-13-26-21(24)23-14-16-6-2-1-3-7-16/h1-9,15,22H,10-14H2/b23-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1697 kcal/mol

Physical Properties
Molecular Weight: 363.485 g/mol	logS: -5.10497	SlogP: 4.49847	Reactive groups: 0

Topological Properties
Globularity: 0.159455	Sterimol/B1: 2.24144	Sterimol/B2: 3.92458	Sterimol/B3: 4.5855
Sterimol/B4: 9.68109	Sterimol/L: 14.883

Surface and Volume Properties
Accessible surface: 603.706	Positive charged surface: 389.715	Negative charged surface: 210.99	Volume: 354.5
Hydrophobic surface: 480.888	Hydrophilic surface: 122.818

Pharmacophoric Properties
Hydrogen bond donors: 1	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.