MMsINC Database Search


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

MMsINC code: MMs02330735

Type: Neutral
Formula: C₁₄H₁₂N₂S₄

SMILES:

S1c2c(NC1SSC1Sc3c(N1)cccc3)cccc2

InChI:

InChI=1/C14H12N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8,13-16H/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6925 kcal/mol

Physical Properties
Molecular Weight: 336.528 g/mol	logS: -6.08128	SlogP: 5.3706	Reactive groups: 1

Topological Properties
Globularity: 0.0578911	Sterimol/B1: 3.18322	Sterimol/B2: 3.94859	Sterimol/B3: 4.5815
Sterimol/B4: 5.11064	Sterimol/L: 16.9244

Surface and Volume Properties
Accessible surface: 541.281	Positive charged surface: 261.365	Negative charged surface: 279.916	Volume: 287.75
Hydrophobic surface: 365.05	Hydrophilic surface: 176.231

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.