MMsINC Database Search


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

MMsINC code: MMs02204305

Type: Neutral
Formula: C₂₀H₂₀N₄O₆S

SMILES:

S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)c2ccccc2OC)cc1

InChI:

InChI=1/C20H20N4O6S/c1-28-16-7-5-4-6-15(16)19(25)21-13-8-10-14(11-9-13)31(26,27)24-17-12-18(29-2)23-20(22-17)30-3/h4-12H,1-3H3,(H,21,25)(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4165 kcal/mol

Physical Properties
Molecular Weight: 444.468 g/mol	logS: -5.29497	SlogP: 2.5555	Reactive groups: 0

Topological Properties
Globularity: 0.0522078	Sterimol/B1: 3.80645	Sterimol/B2: 4.5905	Sterimol/B3: 4.67452
Sterimol/B4: 7.13915	Sterimol/L: 18.8711

Surface and Volume Properties
Accessible surface: 695.663	Positive charged surface: 467.498	Negative charged surface: 228.164	Volume: 384.875
Hydrophobic surface: 528.551	Hydrophilic surface: 167.112

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.