MMsINC Database Search


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MMsINC code: MMs00902820

Type: Neutral
Formula: C₁₇H₂₅FN₂O₃S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(C(=O)NC(C)C)c(F)cc1

InChI:

InChI=1/C17H25FN2O3S/c1-11(2)19-17(21)15-8-14(5-6-16(15)18)24(22,23)20-9-12(3)7-13(4)10-20/h5-6,8,11-13H,7,9-10H2,1-4H3,(H,19,21)/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6834 kcal/mol

Physical Properties
Molecular Weight: 356.462 g/mol	logS: -3.55166	SlogP: 2.6305	Reactive groups: 0

Topological Properties
Globularity: 0.0577615	Sterimol/B1: 2.55072	Sterimol/B2: 4.75628	Sterimol/B3: 5.43177
Sterimol/B4: 6.2171	Sterimol/L: 16.5349

Surface and Volume Properties
Accessible surface: 607.368	Positive charged surface: 385.09	Negative charged surface: 222.278	Volume: 333.875
Hydrophobic surface: 438.367	Hydrophilic surface: 169.001

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: no related molecules available.