MMsINC Database Search


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

MMsINC code: MMs02935994

Type: Neutral
Formula: C₂₅H₂₀N₄OS

SMILES:

S(Cc1ccccc1)c1nnc(n1-c1ccccc1)COc1c2ncccc2ccc1

InChI:

InChI=1/C25H20N4OS/c1-3-9-19(10-4-1)18-31-25-28-27-23(29(25)21-13-5-2-6-14-21)17-30-22-15-7-11-20-12-8-16-26-24(20)22/h1-16H,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.943 kcal/mol

Physical Properties
Molecular Weight: 424.528 g/mol	logS: -7.33093	SlogP: 6.2196	Reactive groups: 0

Topological Properties
Globularity: 0.0916089	Sterimol/B1: 4.06658	Sterimol/B2: 4.13496	Sterimol/B3: 4.80804
Sterimol/B4: 7.03738	Sterimol/L: 20.3124

Surface and Volume Properties
Accessible surface: 721.472	Positive charged surface: 406.542	Negative charged surface: 310.285	Volume: 406.5
Hydrophobic surface: 627.597	Hydrophilic surface: 93.875

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.