MMsINC Database Search


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MMsINC code: MMs01701677

Type: Neutral
Formula: C₂₃H₂₀N₄OS

SMILES:

s1c(CC(=O)NCc2ncccc2)c(nc1Nc1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H20N4OS/c28-21(25-16-19-13-7-8-14-24-19)15-20-22(17-9-3-1-4-10-17)27-23(29-20)26-18-11-5-2-6-12-18/h1-14H,15-16H2,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.8 kcal/mol

Physical Properties
Molecular Weight: 400.506 g/mol	logS: -5.89495	SlogP: 5.07397	Reactive groups: 0

Topological Properties
Globularity: 0.0394898	Sterimol/B1: 2.51366	Sterimol/B2: 3.24321	Sterimol/B3: 3.99545
Sterimol/B4: 8.73457	Sterimol/L: 20.5597

Surface and Volume Properties
Accessible surface: 687.073	Positive charged surface: 403.713	Negative charged surface: 283.36	Volume: 383.375
Hydrophobic surface: 601.22	Hydrophilic surface: 85.853

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.