MMsINC Database Search


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MMsINC code: MMs01188375

Type: Neutral
Formula: C₁₇H₂₄FN₃O₂S

SMILES:

S1C(C)C(=O)N(CCN(C(=O)NC(C)C)C)C1c1ccccc1F

InChI:

InChI=1/C17H24FN3O2S/c1-11(2)19-17(23)20(4)9-10-21-15(22)12(3)24-16(21)13-7-5-6-8-14(13)18/h5-8,11-12,16H,9-10H2,1-4H3,(H,19,23)/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7062 kcal/mol

Physical Properties
Molecular Weight: 353.462 g/mol	logS: -3.63088	SlogP: 2.9335	Reactive groups: 0

Topological Properties
Globularity: 0.131523	Sterimol/B1: 2.56106	Sterimol/B2: 2.89847	Sterimol/B3: 5.15797
Sterimol/B4: 9.11765	Sterimol/L: 15.0737

Surface and Volume Properties
Accessible surface: 612.67	Positive charged surface: 390.468	Negative charged surface: 222.202	Volume: 336.5
Hydrophobic surface: 463.504	Hydrophilic surface: 149.166

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.