MMsINC Database Search


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MMsINC code: MMs01951139

Type: Neutral
Formula: C₂₃H₂₄FNO₃S

SMILES:

S(=O)(=O)(NCCC(c1ccc(OC)cc1)c1ccc(F)cc1)c1ccc(cc1)C

InChI:

InChI=1/C23H24FNO3S/c1-17-3-13-22(14-4-17)29(26,27)25-16-15-23(18-5-9-20(24)10-6-18)19-7-11-21(28-2)12-8-19/h3-14,23,25H,15-16H2,1-2H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7033 kcal/mol

Physical Properties
Molecular Weight: 413.513 g/mol	logS: -5.71574	SlogP: 4.64322	Reactive groups: 0

Topological Properties
Globularity: 0.103491	Sterimol/B1: 3.21892	Sterimol/B2: 4.76284	Sterimol/B3: 4.85615
Sterimol/B4: 7.33139	Sterimol/L: 19.2101

Surface and Volume Properties
Accessible surface: 689.758	Positive charged surface: 396.389	Negative charged surface: 293.368	Volume: 389.625
Hydrophobic surface: 595.443	Hydrophilic surface: 94.315

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.