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MMsINC code: MMs01195984

Type: Neutral
Formula: C₁₇H₂₂F₃N₃OS

SMILES:

S1C(C)C(=O)N(CCN2CCNCC2)C1c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C17H22F3N3OS/c1-12-15(24)23(11-10-22-8-6-21-7-9-22)16(25-12)13-2-4-14(5-3-13)17(18,19)20/h2-5,12,16,21H,6-11H2,1H3/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7441 kcal/mol

Physical Properties
Molecular Weight: 373.443 g/mol	logS: -3.6439	SlogP: 2.9801	Reactive groups: 0

Topological Properties
Globularity: 0.127983	Sterimol/B1: 2.15828	Sterimol/B2: 3.5455	Sterimol/B3: 3.97234
Sterimol/B4: 11.2114	Sterimol/L: 13.7744

Surface and Volume Properties
Accessible surface: 588.42	Positive charged surface: 353.967	Negative charged surface: 234.452	Volume: 329.625
Hydrophobic surface: 367.459	Hydrophilic surface: 220.961

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01195985
COMGENEX-ZINC06727762