MMsINC Database Search


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

MMsINC code: MMs02557510

Type: Neutral
Formula: C₂₀H₁₈N₄O₆S

SMILES:

S(=O)(=O)(Nc1ncnc(OC)c1)c1ccc(NC(=O)c2ccc(cc2)C(OC)=O)cc1

InChI:

InChI=1/C20H18N4O6S/c1-29-18-11-17(21-12-22-18)24-31(27,28)16-9-7-15(8-10-16)23-19(25)13-3-5-14(6-4-13)20(26)30-2/h3-12H,1-2H3,(H,23,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5764 kcal/mol

Physical Properties
Molecular Weight: 442.452 g/mol	logS: -4.9742	SlogP: 2.3249	Reactive groups: 0

Topological Properties
Globularity: 0.0292682	Sterimol/B1: 2.10086	Sterimol/B2: 2.38688	Sterimol/B3: 4.50257
Sterimol/B4: 9.9884	Sterimol/L: 20.4764

Surface and Volume Properties
Accessible surface: 699.68	Positive charged surface: 446.379	Negative charged surface: 253.301	Volume: 379.25
Hydrophobic surface: 478.229	Hydrophilic surface: 221.451

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.