MMsINC Database Search


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

MMsINC code: MMs01015481

Type: Neutral
Formula: C₂₄H₂₄N₄OS

SMILES:

S(Cc1ccccc1C)c1nc2c(n1CC(=O)Nc1ccccc1CC)cncc2

InChI:

InChI=1/C24H24N4OS/c1-3-18-9-6-7-11-20(18)26-23(29)15-28-22-14-25-13-12-21(22)27-24(28)30-16-19-10-5-4-8-17(19)2/h4-14H,3,15-16H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2674 kcal/mol

Physical Properties
Molecular Weight: 416.549 g/mol	logS: -6.97753	SlogP: 5.76589	Reactive groups: 0

Topological Properties
Globularity: 0.149244	Sterimol/B1: 2.4081	Sterimol/B2: 4.21532	Sterimol/B3: 7.11901
Sterimol/B4: 10.5573	Sterimol/L: 15.253

Surface and Volume Properties
Accessible surface: 725.742	Positive charged surface: 457.822	Negative charged surface: 267.92	Volume: 408.625
Hydrophobic surface: 621.423	Hydrophilic surface: 104.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.