MMsINC Database Search


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

MMsINC code: MMs00148775

Type: Neutral
Formula: C₂₀H₂₀N₄O₄S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)c2cc(OC)ccc2)cc1

InChI:

InChI=1/C20H20N4O4S/c1-13-11-14(2)22-20(21-13)24-29(26,27)18-9-7-16(8-10-18)23-19(25)15-5-4-6-17(12-15)28-3/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)=45.6675 kcal/mol

Physical Properties
Molecular Weight: 412.47 g/mol	logS: -5.19847	SlogP: 3.15514	Reactive groups: 0

Topological Properties
Globularity: 0.045049	Sterimol/B1: 2.3438	Sterimol/B2: 2.44013	Sterimol/B3: 5.83549
Sterimol/B4: 8.14516	Sterimol/L: 21.0127

Surface and Volume Properties
Accessible surface: 665.222	Positive charged surface: 395.019	Negative charged surface: 270.203	Volume: 366.25
Hydrophobic surface: 506.909	Hydrophilic surface: 158.313

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.