MMsINC Database Search


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MMsINC code: MMs02781073

Type: Neutral
Formula: C₂₄H₂₅FN₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1F)CC(=O)NCc1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C24H25FN2O4S/c1-18-7-13-22(14-8-18)32(29,30)27(16-20-5-3-4-6-23(20)25)17-24(28)26-15-19-9-11-21(31-2)12-10-19/h3-14H,15-17H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0907 kcal/mol

Physical Properties
Molecular Weight: 456.538 g/mol	logS: -5.82609	SlogP: 4.18282	Reactive groups: 0

Topological Properties
Globularity: 0.0698268	Sterimol/B1: 2.19801	Sterimol/B2: 2.53699	Sterimol/B3: 5.25163
Sterimol/B4: 14.0458	Sterimol/L: 17.1827

Surface and Volume Properties
Accessible surface: 730.981	Positive charged surface: 451.434	Negative charged surface: 279.547	Volume: 422.5
Hydrophobic surface: 636.415	Hydrophilic surface: 94.566

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.