MMsINC Database Search


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

MMsINC code: MMs00875037

Type: Neutral
Formula: C₂₀H₂₀N₄O₅S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2c(OC)cccc2OC)cc1

InChI:

InChI=1/C20H20N4O5S/c1-13-11-12-21-20(22-13)24-30(26,27)15-9-7-14(8-10-15)23-19(25)18-16(28-2)5-4-6-17(18)29-3/h4-12H,1-3H3,(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)=62.4179 kcal/mol

Physical Properties
Molecular Weight: 428.469 g/mol	logS: -4.93546	SlogP: 2.85532	Reactive groups: 0

Topological Properties
Globularity: 0.141434	Sterimol/B1: 2.69078	Sterimol/B2: 3.52429	Sterimol/B3: 6.07796
Sterimol/B4: 8.0918	Sterimol/L: 17.3066

Surface and Volume Properties
Accessible surface: 697.127	Positive charged surface: 460.198	Negative charged surface: 236.929	Volume: 376.375
Hydrophobic surface: 545.884	Hydrophilic surface: 151.243

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.