MMsINC Database Search


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MMsINC code: MMs00400951

Type: Neutral
Formula: C₁₈H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCC=C)c1ccccc1F)c1ccc(cc1)C

InChI:

InChI=1/C18H19FN2O3S/c1-3-12-20-18(22)13-21(17-7-5-4-6-16(17)19)25(23,24)15-10-8-14(2)9-11-15/h3-11H,1,12-13H2,2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7833 kcal/mol

Physical Properties
Molecular Weight: 362.425 g/mol	logS: -4.56	SlogP: 2.63162	Reactive groups: 0

Topological Properties
Globularity: 0.0686874	Sterimol/B1: 2.64425	Sterimol/B2: 2.80237	Sterimol/B3: 4.93739
Sterimol/B4: 9.29609	Sterimol/L: 16.6831

Surface and Volume Properties
Accessible surface: 603.708	Positive charged surface: 333.719	Negative charged surface: 269.989	Volume: 332.375
Hydrophobic surface: 457.865	Hydrophilic surface: 145.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.