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MMsINC code: MMs01200458

Type: Neutral
Formula: C₁₇H₂₂F₃N₃O₂S

SMILES:

S1CC(=O)N(CCC(=O)NCCN(C)C)C1c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C17H22F3N3O2S/c1-22(2)10-8-21-14(24)7-9-23-15(25)11-26-16(23)12-3-5-13(6-4-12)17(18,19)20/h3-6,16H,7-11H2,1-2H3,(H,21,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.973 kcal/mol

Physical Properties
Molecular Weight: 389.442 g/mol	logS: -3.4554	SlogP: 2.7543	Reactive groups: 0

Topological Properties
Globularity: 0.0564669	Sterimol/B1: 3.51819	Sterimol/B2: 3.69318	Sterimol/B3: 6.15343
Sterimol/B4: 6.36698	Sterimol/L: 16.8595

Surface and Volume Properties
Accessible surface: 643.121	Positive charged surface: 399.021	Negative charged surface: 244.1	Volume: 343.625
Hydrophobic surface: 413.92	Hydrophilic surface: 229.201

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

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

MMs01200459
COMGENEX-ZINC06764994