MMsINC Database Search


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

MMsINC code: MMs01865306

Type: Neutral
Formula: C₂₅H₂₂N₄O₃S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(Cc2ccc(cc2)C)c1N)cccc3)c1ccc(OC)cc1

InChI:

InChI=1/C25H22N4O3S/c1-16-7-9-17(10-8-16)15-29-24(26)23(33(30,31)19-13-11-18(32-2)12-14-19)22-25(29)28-21-6-4-3-5-20(21)27-22/h3-14H,15,26H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.811 kcal/mol

Physical Properties
Molecular Weight: 458.542 g/mol	logS: -6.8353	SlogP: 4.63122	Reactive groups: 0

Topological Properties
Globularity: 0.0798719	Sterimol/B1: 3.04001	Sterimol/B2: 3.88	Sterimol/B3: 4.90764
Sterimol/B4: 10.5287	Sterimol/L: 18.9387

Surface and Volume Properties
Accessible surface: 724.562	Positive charged surface: 423.826	Negative charged surface: 300.736	Volume: 420.75
Hydrophobic surface: 595.868	Hydrophilic surface: 128.694

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.