MMsINC Database Search


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MMsINC code: MMs01212364

Type: Neutral
Formula: C₁₇H₂₄FN₃O₂S

SMILES:

S1C(C)C(=O)N(CCN(C(=O)NCCC)C)C1c1ccc(F)cc1

InChI:

InChI=1/C17H24FN3O2S/c1-4-9-19-17(23)20(3)10-11-21-15(22)12(2)24-16(21)13-5-7-14(18)8-6-13/h5-8,12,16H,4,9-11H2,1-3H3,(H,19,23)/t12-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2263 kcal/mol

Physical Properties
Molecular Weight: 353.462 g/mol	logS: -3.50544	SlogP: 2.9351	Reactive groups: 0

Topological Properties
Globularity: 0.094256	Sterimol/B1: 3.54167	Sterimol/B2: 4.80793	Sterimol/B3: 5.55503
Sterimol/B4: 6.71412	Sterimol/L: 16.299

Surface and Volume Properties
Accessible surface: 616.198	Positive charged surface: 407.159	Negative charged surface: 209.039	Volume: 335.5
Hydrophobic surface: 478.412	Hydrophilic surface: 137.786

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.