MMsINC Database Search


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

MMsINC code: MMs00342021

Type: Neutral
Formula: C₁₅H₁₃N₃OS₂

SMILES:

s1c2ncnc(SCC(=O)Nc3ccccc3)c2cc1C

InChI:

InChI=1/C15H13N3OS2/c1-10-7-12-14(16-9-17-15(12)21-10)20-8-13(19)18-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1468 kcal/mol

Physical Properties
Molecular Weight: 315.421 g/mol	logS: -6.19515	SlogP: 3.73052	Reactive groups: 0

Topological Properties
Globularity: 0.013281	Sterimol/B1: 2.28256	Sterimol/B2: 2.53783	Sterimol/B3: 2.96919
Sterimol/B4: 7.92667	Sterimol/L: 17.5936

Surface and Volume Properties
Accessible surface: 547.438	Positive charged surface: 307.012	Negative charged surface: 234.834	Volume: 282.5
Hydrophobic surface: 406.211	Hydrophilic surface: 141.227

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.