MMsINC Database Search


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MMsINC code: MMs02602383

Type: Neutral
Formula: C₁₈H₁₉FN₂O₂S

SMILES:

S(C(C(=O)Nc1ccc(F)cc1)C)CC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C18H19FN2O2S/c1-12-4-3-5-16(10-12)20-17(22)11-24-13(2)18(23)21-15-8-6-14(19)7-9-15/h3-10,13H,11H2,1-2H3,(H,20,22)(H,21,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.139 kcal/mol

Physical Properties
Molecular Weight: 346.426 g/mol	logS: -5.67139	SlogP: 3.83302	Reactive groups: 0

Topological Properties
Globularity: 0.0286425	Sterimol/B1: 2.47395	Sterimol/B2: 4.28371	Sterimol/B3: 4.67382
Sterimol/B4: 4.86045	Sterimol/L: 20.6119

Surface and Volume Properties
Accessible surface: 626.953	Positive charged surface: 352.762	Negative charged surface: 274.191	Volume: 323.75
Hydrophobic surface: 502.872	Hydrophilic surface: 124.081

Pharmacophoric Properties
Hydrogen bond donors: 2	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.