MMsINC Database Search


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

MMsINC code: MMs01513964

Type: Neutral
Formula: C₁₅H₁₃N₃OS

SMILES:

S(CC(=O)c1c2c([nH]c1C)cccc2)c1ncccn1

InChI:

InChI=1/C15H13N3OS/c1-10-14(11-5-2-3-6-12(11)18-10)13(19)9-20-15-16-7-4-8-17-15/h2-8,18H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7645 kcal/mol

Physical Properties
Molecular Weight: 283.355 g/mol	logS: -4.61342	SlogP: 3.24132	Reactive groups: 0

Topological Properties
Globularity: 0.0812235	Sterimol/B1: 2.25667	Sterimol/B2: 4.0936	Sterimol/B3: 4.22422
Sterimol/B4: 8.21883	Sterimol/L: 15.3568

Surface and Volume Properties
Accessible surface: 518.491	Positive charged surface: 305.209	Negative charged surface: 208.869	Volume: 264.625
Hydrophobic surface: 399.83	Hydrophilic surface: 118.661

Pharmacophoric Properties
Hydrogen bond donors: 1	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.