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MMsINC code: MMs01214664

Type: Neutral
Formula: C₁₇H₂₂F₃N₃O₂S

SMILES:

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

InChI:

InChI=1/C17H22F3N3O2S/c1-11(15(25)21-8-9-22(2)3)23-14(24)10-26-16(23)12-4-6-13(7-5-12)17(18,19)20/h4-7,11,16H,8-10H2,1-3H3,(H,21,25)/t11-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0002 kcal/mol

Physical Properties
Molecular Weight: 389.442 g/mol	logS: -3.90069	SlogP: 2.7527	Reactive groups: 0

Topological Properties
Globularity: 0.0965404	Sterimol/B1: 1.969	Sterimol/B2: 5.62836	Sterimol/B3: 6.04773
Sterimol/B4: 6.33756	Sterimol/L: 17.2673

Surface and Volume Properties
Accessible surface: 627.631	Positive charged surface: 380.688	Negative charged surface: 246.943	Volume: 342.5
Hydrophobic surface: 405.857	Hydrophilic surface: 221.774

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

MMs01214665
COMGENEX-ZINC06835981