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MMsINC code: MMs02403419

Type: Neutral
Formula: C₂₄H₂₈F₃N₃OS

SMILES:

S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)CCOC=C)cc(cc2)C(F)(F)F

InChI:

InChI=1/C24H28F3N3OS/c1-2-31-17-16-29-14-12-28(13-15-29)10-5-11-30-20-6-3-4-7-22(20)32-23-9-8-19(18-21(23)30)24(25,26)27/h2-4,6-9,18H,1,5,10-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.321 kcal/mol

Physical Properties
Molecular Weight: 463.568 g/mol	logS: -5.22698	SlogP: 5.7874	Reactive groups: 1

Topological Properties
Globularity: 0.0541885	Sterimol/B1: 2.3423	Sterimol/B2: 4.95597	Sterimol/B3: 4.97731
Sterimol/B4: 8.00567	Sterimol/L: 19.1459

Surface and Volume Properties
Accessible surface: 740.319	Positive charged surface: 444.405	Negative charged surface: 295.914	Volume: 426.625
Hydrophobic surface: 557.637	Hydrophilic surface: 182.682

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02403420
NCID-ZINC04773688