MMsINC Database Search


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MMsINC code: MMs01627749

Type: Neutral
Formula: C₁₈H₁₆FN₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccc(cc1)C#N)c1ccc(F)cc1

InChI:

InChI=1/C18H16FN3O3S/c19-16-5-7-17(8-6-16)26(24,25)22-11-9-21(10-12-22)18(23)15-3-1-14(13-20)2-4-15/h1-8H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1909 kcal/mol

Physical Properties
Molecular Weight: 373.408 g/mol	logS: -3.92767	SlogP: 1.84408	Reactive groups: 0

Topological Properties
Globularity: 0.103522	Sterimol/B1: 3.47671	Sterimol/B2: 4.42672	Sterimol/B3: 5.01045
Sterimol/B4: 5.50096	Sterimol/L: 17.0554

Surface and Volume Properties
Accessible surface: 591.537	Positive charged surface: 310.918	Negative charged surface: 280.62	Volume: 323.875
Hydrophobic surface: 425.98	Hydrophilic surface: 165.557

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.