MMsINC Database Search


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MMsINC code: MMs01648609

Type: Neutral
Formula: C₂₂H₂₂FN₃O₂S

SMILES:

s1c2c(nc1NC(=O)c1ccccc1OCc1ccc(F)cc1)CCN(C2)CC

InChI:

InChI=1/C22H22FN3O2S/c1-2-26-12-11-18-20(13-26)29-22(24-18)25-21(27)17-5-3-4-6-19(17)28-14-15-7-9-16(23)10-8-15/h3-10H,2,11-14H2,1H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3696 kcal/mol

Physical Properties
Molecular Weight: 411.501 g/mol	logS: -5.62787	SlogP: 5.02427	Reactive groups: 0

Topological Properties
Globularity: 0.0368848	Sterimol/B1: 2.74477	Sterimol/B2: 4.49175	Sterimol/B3: 7.05582
Sterimol/B4: 7.37471	Sterimol/L: 17.4668

Surface and Volume Properties
Accessible surface: 703.526	Positive charged surface: 437.402	Negative charged surface: 266.124	Volume: 379.75
Hydrophobic surface: 618.529	Hydrophilic surface: 84.997

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01648610
ENAMINE-ZINC05957999