MMsINC Database Search


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MMsINC code: MMs01361063

Type: Neutral
Formula: C₂₀H₂₂F₂N₄O₂S

SMILES:

s1c2nc(nc(Nc3ccc(OC(F)F)cc3)c2c(C)c1C)CN1CCOCC1

InChI:

InChI=1/C20H22F2N4O2S/c1-12-13(2)29-19-17(12)18(23-14-3-5-15(6-4-14)28-20(21)22)24-16(25-19)11-26-7-9-27-10-8-26/h3-6,20H,7-11H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.505 kcal/mol

Physical Properties
Molecular Weight: 420.484 g/mol	logS: -5.08711	SlogP: 5.17164	Reactive groups: 0

Topological Properties
Globularity: 0.108561	Sterimol/B1: 3.34696	Sterimol/B2: 4.06651	Sterimol/B3: 4.68829
Sterimol/B4: 8.55433	Sterimol/L: 15.1607

Surface and Volume Properties
Accessible surface: 661.1	Positive charged surface: 418.52	Negative charged surface: 237.142	Volume: 371.875
Hydrophobic surface: 521.969	Hydrophilic surface: 139.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01361064
ENAMINE-ZINC03305817