MMsINC Database Search


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MMsINC code: MMs01451058

Type: Neutral
Formula: C₁₇H₂₃F₃N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC(C)(C)C)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C17H23F3N2O3S/c1-16(2,3)21-15(23)12-7-9-22(10-8-12)26(24,25)14-6-4-5-13(11-14)17(18,19)20/h4-6,11-12H,7-10H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1837 kcal/mol

Physical Properties
Molecular Weight: 392.442 g/mol	logS: -3.81805	SlogP: 3.3323	Reactive groups: 0

Topological Properties
Globularity: 0.161372	Sterimol/B1: 2.76798	Sterimol/B2: 4.54404	Sterimol/B3: 5.73114
Sterimol/B4: 5.91368	Sterimol/L: 14.966

Surface and Volume Properties
Accessible surface: 597.351	Positive charged surface: 322.6	Negative charged surface: 274.751	Volume: 335.875
Hydrophobic surface: 362.993	Hydrophilic surface: 234.358

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

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Ions/Tautomers related molecules: no related molecules available.