MMsINC Database Search


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MMsINC code: MMs00919566

Type: Neutral
Formula: C₂₀H₂₄FNO₂S

SMILES:

S(=O)(=O)(N1c2cc(F)ccc2CCC1C)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C20H24FNO2S/c1-14(2)12-16-5-10-19(11-6-16)25(23,24)22-15(3)4-7-17-8-9-18(21)13-20(17)22/h5-6,8-11,13-15H,4,7,12H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5901 kcal/mol

Physical Properties
Molecular Weight: 361.481 g/mol	logS: -6.14971	SlogP: 4.55414	Reactive groups: 0

Topological Properties
Globularity: 0.0794322	Sterimol/B1: 2.16592	Sterimol/B2: 2.41871	Sterimol/B3: 5.51532
Sterimol/B4: 7.79796	Sterimol/L: 16.2583

Surface and Volume Properties
Accessible surface: 582.116	Positive charged surface: 336.022	Negative charged surface: 246.094	Volume: 342.75
Hydrophobic surface: 472.503	Hydrophilic surface: 109.613

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.