MMsINC Database Search


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MMsINC code: MMs02610238

Type: Neutral
Formula: C₂₂H₂₀N₄OS

SMILES:

s1c2c(cc1-c1cc(cnc1)-c1nc(nc(N3CCOCC3)c1)C)cccc2

InChI:

InChI=1/C22H20N4OS/c1-15-24-19(12-22(25-15)26-6-8-27-9-7-26)17-10-18(14-23-13-17)21-11-16-4-2-3-5-20(16)28-21/h2-5,10-14H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.863 kcal/mol

Physical Properties
Molecular Weight: 388.495 g/mol	logS: -5.84283	SlogP: 4.56532	Reactive groups: 0

Topological Properties
Globularity: 0.010457	Sterimol/B1: 1.969	Sterimol/B2: 2.94475	Sterimol/B3: 3.14212
Sterimol/B4: 8.45777	Sterimol/L: 20.4693

Surface and Volume Properties
Accessible surface: 657.821	Positive charged surface: 435.9	Negative charged surface: 210.799	Volume: 366.875
Hydrophobic surface: 586.71	Hydrophilic surface: 71.111

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.