MMsINC Database Search


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

MMsINC code: MMs02029745

Type: Neutral
Formula: C₁₆H₁₄N₄O₂S₂

SMILES:

S1CCn2cc(nc12)-c1cc(NS(=O)(=O)c2cccnc2)ccc1

InChI:

InChI=1/C16H14N4O2S2/c21-24(22,14-5-2-6-17-10-14)19-13-4-1-3-12(9-13)15-11-20-7-8-23-16(20)18-15/h1-6,9-11,19H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5632 kcal/mol

Physical Properties
Molecular Weight: 358.446 g/mol	logS: -4.45397	SlogP: 3.118	Reactive groups: 0

Topological Properties
Globularity: 0.125527	Sterimol/B1: 2.14964	Sterimol/B2: 3.24451	Sterimol/B3: 5.32907
Sterimol/B4: 7.99935	Sterimol/L: 15.2385

Surface and Volume Properties
Accessible surface: 567.219	Positive charged surface: 337.487	Negative charged surface: 229.732	Volume: 308.125
Hydrophobic surface: 376.054	Hydrophilic surface: 191.165

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.