MMsINC Database Search


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MMsINC code: MMs00506223

Type: Neutral
Formula: C₂₂H₂₀N₄OS

SMILES:

s1c2nc3CCCCCc3cc2c(N)c1C(=O)Nc1cc2c(nc1)cccc2

InChI:

InChI=1/C22H20N4OS/c23-19-16-11-14-6-2-1-3-9-18(14)26-22(16)28-20(19)21(27)25-15-10-13-7-4-5-8-17(13)24-12-15/h4-5,7-8,10-12H,1-3,6,9,23H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.932 kcal/mol

Physical Properties
Molecular Weight: 388.495 g/mol	logS: -6.42803	SlogP: 4.94784	Reactive groups: 0

Topological Properties
Globularity: 0.0173379	Sterimol/B1: 2.65477	Sterimol/B2: 2.79581	Sterimol/B3: 3.63713
Sterimol/B4: 5.92472	Sterimol/L: 20.6824

Surface and Volume Properties
Accessible surface: 631.365	Positive charged surface: 389.423	Negative charged surface: 231.777	Volume: 361
Hydrophobic surface: 512.35	Hydrophilic surface: 119.015

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.