MMsINC Database Search


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MMsINC code: MMs01221137

Type: Neutral
Formula: C₁₇H₂₁F₃N₂O₂S

SMILES:

S1CC(=O)N(C(CC(C)C)C(=O)NC)C1c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C17H21F3N2O2S/c1-10(2)8-13(15(24)21-3)22-14(23)9-25-16(22)11-4-6-12(7-5-11)17(18,19)20/h4-7,10,13,16H,8-9H2,1-3H3,(H,21,24)/t13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.029 kcal/mol

Physical Properties
Molecular Weight: 374.427 g/mol	logS: -5.23501	SlogP: 3.8471	Reactive groups: 0

Topological Properties
Globularity: 0.392864	Sterimol/B1: 2.53928	Sterimol/B2: 2.76435	Sterimol/B3: 7.06581
Sterimol/B4: 8.70006	Sterimol/L: 12.8716

Surface and Volume Properties
Accessible surface: 566.913	Positive charged surface: 322.017	Negative charged surface: 244.896	Volume: 325.25
Hydrophobic surface: 341.493	Hydrophilic surface: 225.42

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.