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MMsINC code: MMs02313309

Type: Neutral
Formula: C₂₂H₂₆F₃N₃OS

SMILES:

S1c2c(N(c3c1cccc3)CCCNCCN1CCOCC1)cc(cc2)C(F)(F)F

InChI:

InChI=1/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)10-3-8-26-9-11-27-12-14-29-15-13-27/h1-2,4-7,16,26H,3,8-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.941 kcal/mol

Physical Properties
Molecular Weight: 437.53 g/mol	logS: -4.95483	SlogP: 4.9315	Reactive groups: 0

Topological Properties
Globularity: 0.0360235	Sterimol/B1: 2.72874	Sterimol/B2: 2.93962	Sterimol/B3: 3.90698
Sterimol/B4: 10.9589	Sterimol/L: 18.4384

Surface and Volume Properties
Accessible surface: 703.084	Positive charged surface: 441.191	Negative charged surface: 261.893	Volume: 397
Hydrophobic surface: 525.272	Hydrophilic surface: 177.812

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules

MMs02313310
NCID-ZINC01678580