MMsINC Database Search


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

MMsINC code: MMs00189432

Type: Neutral
Formula: C₂₀H₂₀N₄O₄S₂

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NS(=O)(=O)\C=C\c2ccccc2)cc1

InChI:

InChI=1/C20H20N4O4S2/c1-15-14-16(2)22-20(21-15)24-30(27,28)19-10-8-18(9-11-19)23-29(25,26)13-12-17-6-4-3-5-7-17/h3-14,23H,1-2H3,(H,21,22,24)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1213 kcal/mol

Physical Properties
Molecular Weight: 444.536 g/mol	logS: -5.05655	SlogP: 3.30684	Reactive groups: 0

Topological Properties
Globularity: 0.100424	Sterimol/B1: 2.4974	Sterimol/B2: 3.54232	Sterimol/B3: 5.94431
Sterimol/B4: 7.94136	Sterimol/L: 18.7735

Surface and Volume Properties
Accessible surface: 686.968	Positive charged surface: 356.119	Negative charged surface: 330.849	Volume: 385.125
Hydrophobic surface: 491.209	Hydrophilic surface: 195.759

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.