MMsINC Database Search


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MMsINC code: MMs01211995

Type: Neutral
Formula: C₁₇H₂₄FN₃O₂S

SMILES:

S1CC(=O)N(CCN(C(C)C)C(=O)NCC)C1c1ccccc1F

InChI:

InChI=1/C17H24FN3O2S/c1-4-19-17(23)20(12(2)3)9-10-21-15(22)11-24-16(21)13-7-5-6-8-14(13)18/h5-8,12,16H,4,9-11H2,1-3H3,(H,19,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1752 kcal/mol

Physical Properties
Molecular Weight: 353.462 g/mol	logS: -3.63088	SlogP: 2.9351	Reactive groups: 0

Topological Properties
Globularity: 0.167143	Sterimol/B1: 4.04108	Sterimol/B2: 4.19907	Sterimol/B3: 5.0258
Sterimol/B4: 7.14591	Sterimol/L: 14.6812

Surface and Volume Properties
Accessible surface: 573.659	Positive charged surface: 368.752	Negative charged surface: 204.906	Volume: 336.5
Hydrophobic surface: 434.094	Hydrophilic surface: 139.565

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.