MMsINC Database Search


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

MMsINC code: MMs02146677

Type: Neutral
Formula: C₁₇H₁₄N₄OS

SMILES:

S(CC(=O)Nc1ccccc1)c1nc(ccn1)-c1cccnc1

InChI:

InChI=1/C17H14N4OS/c22-16(20-14-6-2-1-3-7-14)12-23-17-19-10-8-15(21-17)13-5-4-9-18-11-13/h1-11H,12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0618 kcal/mol

Physical Properties
Molecular Weight: 322.392 g/mol	logS: -5.04435	SlogP: 3.2694	Reactive groups: 0

Topological Properties
Globularity: 0.00826869	Sterimol/B1: 2.66425	Sterimol/B2: 2.67788	Sterimol/B3: 3.62757
Sterimol/B4: 5.99624	Sterimol/L: 19.9984

Surface and Volume Properties
Accessible surface: 578.954	Positive charged surface: 360.41	Negative charged surface: 213.457	Volume: 300.5
Hydrophobic surface: 455.042	Hydrophilic surface: 123.912

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.