MMsINC Database Search


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MMsINC code: MMs01379070

Type: Neutral
Formula: C₂₂H₂₀N₄OS

SMILES:

S=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)Nc1ccc(OCC)cc1

InChI:

InChI=1/C22H20N4OS/c1-2-27-18-13-11-17(12-14-18)24-22(28)23-16-9-7-15(8-10-16)21-25-19-5-3-4-6-20(19)26-21/h3-14H,2H2,1H3,(H,25,26)(H2,23,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.162 kcal/mol

Physical Properties
Molecular Weight: 388.495 g/mol	logS: -7.95164	SlogP: 5.4375	Reactive groups: 0

Topological Properties
Globularity: 0.018849	Sterimol/B1: 2.45571	Sterimol/B2: 2.60688	Sterimol/B3: 3.88451
Sterimol/B4: 6.88042	Sterimol/L: 23.2901

Surface and Volume Properties
Accessible surface: 679.814	Positive charged surface: 404.115	Negative charged surface: 275.699	Volume: 370.5
Hydrophobic surface: 531.461	Hydrophilic surface: 148.353

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.