MMsINC Database Search


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MMsINC code: MMs01143836

Type: Neutral
Formula: C₁₈H₂₅FN₂O₂S

SMILES:

S1CC(N(C(=O)C)C1c1cc(F)ccc1)C(=O)NCCCCCC

InChI:

InChI=1/C18H25FN2O2S/c1-3-4-5-6-10-20-17(23)16-12-24-18(21(16)13(2)22)14-8-7-9-15(19)11-14/h7-9,11,16,18H,3-6,10,12H2,1-2H3,(H,20,23)/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3512 kcal/mol

Physical Properties
Molecular Weight: 352.474 g/mol	logS: -4.99602	SlogP: 3.5802	Reactive groups: 0

Topological Properties
Globularity: 0.0578544	Sterimol/B1: 3.71605	Sterimol/B2: 3.94545	Sterimol/B3: 5.07863
Sterimol/B4: 5.71614	Sterimol/L: 20.2038

Surface and Volume Properties
Accessible surface: 631	Positive charged surface: 408.501	Negative charged surface: 222.499	Volume: 339.5
Hydrophobic surface: 512.528	Hydrophilic surface: 118.472

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.