MMsINC Database Search


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MMsINC code: MMs00218818

Type: Neutral
Formula: C₁₈H₁₈FN₃O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccc(cc1F)C#N)c1ccc(cc1)C

InChI:

InChI=1/C18H18FN3O2S/c1-14-2-5-16(6-3-14)25(23,24)22-10-8-21(9-11-22)18-7-4-15(13-20)12-17(18)19/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.769 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -4.28886	SlogP: 2.5167	Reactive groups: 0

Topological Properties
Globularity: 0.121994	Sterimol/B1: 2.61891	Sterimol/B2: 3.60892	Sterimol/B3: 3.64053
Sterimol/B4: 7.96777	Sterimol/L: 15.6394

Surface and Volume Properties
Accessible surface: 584.385	Positive charged surface: 328.637	Negative charged surface: 255.748	Volume: 322.625
Hydrophobic surface: 438.685	Hydrophilic surface: 145.7

Pharmacophoric Properties
Hydrogen bond donors: 0	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.