MMsINC Database Search


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MMsINC code: MMs00903303

Type: Neutral
Formula: C₂₃H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1F)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C23H21FN2O3S/c1-2-16-7-3-5-9-20(16)25-23(27)18-11-12-19(24)22(15-18)30(28,29)26-14-13-17-8-4-6-10-21(17)26/h3-12,15H,2,13-14H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8392 kcal/mol

Physical Properties
Molecular Weight: 424.496 g/mol	logS: -6.24683	SlogP: 4.39174	Reactive groups: 0

Topological Properties
Globularity: 0.0567971	Sterimol/B1: 2.17156	Sterimol/B2: 3.39429	Sterimol/B3: 6.03651
Sterimol/B4: 7.20341	Sterimol/L: 17.5109

Surface and Volume Properties
Accessible surface: 660.474	Positive charged surface: 361.503	Negative charged surface: 298.972	Volume: 385
Hydrophobic surface: 559.233	Hydrophilic surface: 101.241

Pharmacophoric Properties
Hydrogen bond donors: 1	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.