MMsINC Database Search


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

MMsINC code: MMs02135349

Type: Neutral
Formula: C₁₃H₁₁N₃S₃

SMILES:

s1c(-c2nc(SC)ncc2)c(nc1-c1sccc1)C

InChI:

InChI=1/C13H11N3S3/c1-8-11(9-5-6-14-13(16-9)17-2)19-12(15-8)10-4-3-7-18-10/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.913 kcal/mol

Physical Properties
Molecular Weight: 305.45 g/mol	logS: -5.76609	SlogP: 4.35892	Reactive groups: 0

Topological Properties
Globularity: 0.00587041	Sterimol/B1: 2.28238	Sterimol/B2: 2.37293	Sterimol/B3: 2.5122
Sterimol/B4: 6.85544	Sterimol/L: 17.4672

Surface and Volume Properties
Accessible surface: 522.681	Positive charged surface: 268.648	Negative charged surface: 254.033	Volume: 269.375
Hydrophobic surface: 442.302	Hydrophilic surface: 80.379

Pharmacophoric Properties
Hydrogen bond donors: 0	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.