MMsINC Database Search


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MMsINC code: MMs01508590

Type: Neutral
Formula: C₁₈H₁₆FNO₂S

SMILES:

S(=O)(=O)(\C(=C\c1ccc(cc1)C(C)C)\C#N)c1ccc(F)cc1

InChI:

InChI=1/C18H16FNO2S/c1-13(2)15-5-3-14(4-6-15)11-18(12-20)23(21,22)17-9-7-16(19)8-10-17/h3-11,13H,1-2H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5256 kcal/mol

Physical Properties
Molecular Weight: 329.395 g/mol	logS: -6.04155	SlogP: 4.28748	Reactive groups: 0

Topological Properties
Globularity: 0.0926059	Sterimol/B1: 3.21572	Sterimol/B2: 3.55181	Sterimol/B3: 5.33741
Sterimol/B4: 5.45396	Sterimol/L: 15.4416

Surface and Volume Properties
Accessible surface: 566.216	Positive charged surface: 276.813	Negative charged surface: 289.404	Volume: 304
Hydrophobic surface: 419.804	Hydrophilic surface: 146.412

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.