MMsINC Database Search


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

MMsINC code: MMs00322324

Type: Neutral
Formula: C₁₃H₁₆N₄O₄S₂

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NS(=O)(=O)C)cc1

InChI:

InChI=1/C13H16N4O4S2/c1-9-8-10(2)15-13(14-9)17-23(20,21)12-6-4-11(5-7-12)16-22(3,18)19/h4-8,16H,1-3H3,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.30303 kcal/mol

Physical Properties
Molecular Weight: 356.427 g/mol	logS: -3.01608	SlogP: 1.26574	Reactive groups: 0

Topological Properties
Globularity: 0.0882417	Sterimol/B1: 2.26736	Sterimol/B2: 3.65358	Sterimol/B3: 4.31605
Sterimol/B4: 8.07356	Sterimol/L: 15.8206

Surface and Volume Properties
Accessible surface: 545.672	Positive charged surface: 293.411	Negative charged surface: 252.261	Volume: 292.125
Hydrophobic surface: 343.679	Hydrophilic surface: 201.993

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.