MMsINC Database Search


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MMsINC code: MMs00148754

Type: Neutral
Formula: C₂₃H₂₃FN₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(F)cc1)c1ccc(OCC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C23H23FN2O4S/c1-3-30-21-12-10-20(11-13-21)26(31(28,29)22-14-4-17(2)5-15-22)16-23(27)25-19-8-6-18(24)7-9-19/h4-15H,3,16H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.978 kcal/mol

Physical Properties
Molecular Weight: 442.511 g/mol	logS: -6.26522	SlogP: 4.36682	Reactive groups: 0

Topological Properties
Globularity: 0.0977122	Sterimol/B1: 2.18551	Sterimol/B2: 3.726	Sterimol/B3: 4.40174
Sterimol/B4: 13.4557	Sterimol/L: 18.0353

Surface and Volume Properties
Accessible surface: 721.94	Positive charged surface: 413.512	Negative charged surface: 308.427	Volume: 402.625
Hydrophobic surface: 612.365	Hydrophilic surface: 109.575

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.