MMsINC Database Search


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MMsINC code: MMs01214837

Type: Neutral
Formula: C₁₉H₁₈F₂N₂O₂S

SMILES:

S1CC(=O)N(C(C(=O)NCc2ccc(F)cc2)C)C1c1cc(F)ccc1

InChI:

InChI=1/C19H18F2N2O2S/c1-12(18(25)22-10-13-5-7-15(20)8-6-13)23-17(24)11-26-19(23)14-3-2-4-16(21)9-14/h2-9,12,19H,10-11H2,1H3,(H,22,25)/t12-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7283 kcal/mol

Physical Properties
Molecular Weight: 376.427 g/mol	logS: -5.30411	SlogP: 3.6056	Reactive groups: 0

Topological Properties
Globularity: 0.100837	Sterimol/B1: 2.74647	Sterimol/B2: 4.55492	Sterimol/B3: 5.38402
Sterimol/B4: 5.58114	Sterimol/L: 16.5958

Surface and Volume Properties
Accessible surface: 603.358	Positive charged surface: 311.01	Negative charged surface: 292.348	Volume: 333.875
Hydrophobic surface: 484.601	Hydrophilic surface: 118.757

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.