MMsINC Database Search


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

MMsINC code: MMs01750128

Type: Neutral
Formula: C₁₇H₁₇N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)NC1CC1)C)-c1ccccc1C

InChI:

InChI=1/C17H17N3OS/c1-10-5-3-4-6-14(10)20-17-13(11(2)19-20)9-15(22-17)16(21)18-12-7-8-12/h3-6,9,12H,7-8H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5652 kcal/mol

Physical Properties
Molecular Weight: 311.409 g/mol	logS: -5.12901	SlogP: 3.59604	Reactive groups: 0

Topological Properties
Globularity: 0.053438	Sterimol/B1: 2.33365	Sterimol/B2: 4.58053	Sterimol/B3: 5.71254
Sterimol/B4: 5.7991	Sterimol/L: 15.6193

Surface and Volume Properties
Accessible surface: 573.856	Positive charged surface: 314.406	Negative charged surface: 253.522	Volume: 300.125
Hydrophobic surface: 477.232	Hydrophilic surface: 96.624

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.