MMsINC Database Search


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MMsINC code: MMs01335525

Type: Neutral
Formula: C₂₁H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(F)cc1)c1cc(C(=O)NCc2ccccc2)c(cc1)C

InChI:

InChI=1/C21H19FN2O3S/c1-15-7-12-19(28(26,27)24-18-10-8-17(22)9-11-18)13-20(15)21(25)23-14-16-5-3-2-4-6-16/h2-13,24H,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6857 kcal/mol

Physical Properties
Molecular Weight: 398.458 g/mol	logS: -5.72965	SlogP: 4.13132	Reactive groups: 0

Topological Properties
Globularity: 0.124632	Sterimol/B1: 2.18399	Sterimol/B2: 3.87167	Sterimol/B3: 5.4073
Sterimol/B4: 8.87669	Sterimol/L: 16.2245

Surface and Volume Properties
Accessible surface: 649.453	Positive charged surface: 346.434	Negative charged surface: 303.019	Volume: 357.375
Hydrophobic surface: 534.026	Hydrophilic surface: 115.427

Pharmacophoric Properties
Hydrogen bond donors: 2	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.