MMsINC Database Search


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

MMsINC code: MMs00620771

Type: Neutral
Formula: C₂₀H₁₇N₃OS

SMILES:

S=C(Nc1ncccc1C)NC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H17N3OS/c1-14-6-5-13-21-18(14)22-20(25)23-19(24)17-11-9-16(10-12-17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.164 kcal/mol

Physical Properties
Molecular Weight: 347.442 g/mol	logS: -6.45833	SlogP: 4.18382	Reactive groups: 0

Topological Properties
Globularity: 0.00135351	Sterimol/B1: 2.07166	Sterimol/B2: 2.33664	Sterimol/B3: 2.51237
Sterimol/B4: 7.04966	Sterimol/L: 20.4524

Surface and Volume Properties
Accessible surface: 603.927	Positive charged surface: 316.991	Negative charged surface: 275.752	Volume: 328.875
Hydrophobic surface: 494.892	Hydrophilic surface: 109.035

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