MMsINC Database Search


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MMsINC code: MMs02777714

Type: Neutral
Formula: C₂₃H₂₃FN₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(F)ccc1)c1ccc(OCC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C23H23FN2O4S/c1-3-30-21-11-9-20(10-12-21)26(31(28,29)22-13-7-17(2)8-14-22)16-23(27)25-19-6-4-5-18(24)15-19/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)=104.583 kcal/mol

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

Topological Properties
Globularity: 0.0984204	Sterimol/B1: 2.18621	Sterimol/B2: 3.72403	Sterimol/B3: 4.40704
Sterimol/B4: 13.4571	Sterimol/L: 17.7612

Surface and Volume Properties
Accessible surface: 719.696	Positive charged surface: 413.208	Negative charged surface: 306.488	Volume: 403.375
Hydrophobic surface: 610.23	Hydrophilic surface: 109.466

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.