MMsINC Database Search


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MMsINC code: MMs02613600

Type: Neutral
Formula: C₂₃H₂₀N₄OS

SMILES:

s1cccc1-c1cc(cnc1)-c1nc(nc(N2CCOCC2)c1)-c1ccccc1

InChI:

InChI=1/C23H20N4OS/c1-2-5-17(6-3-1)23-25-20(14-22(26-23)27-8-10-28-11-9-27)18-13-19(16-24-15-18)21-7-4-12-29-21/h1-7,12-16H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.214 kcal/mol

Physical Properties
Molecular Weight: 400.506 g/mol	logS: -6.68952	SlogP: 4.7707	Reactive groups: 0

Topological Properties
Globularity: 0.0144444	Sterimol/B1: 2.56223	Sterimol/B2: 3.04431	Sterimol/B3: 3.07522
Sterimol/B4: 10.8518	Sterimol/L: 18.1463

Surface and Volume Properties
Accessible surface: 663.191	Positive charged surface: 398.489	Negative charged surface: 253.63	Volume: 381.625
Hydrophobic surface: 598.367	Hydrophilic surface: 64.824

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.