MMsINC Database Search


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MMsINC code: MMs00906380

Type: Neutral
Formula: C₂₅H₂₆FNO₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1F)c1ccc(cc1)CC(OC)=O)c1c(cc(cc1C)C)C

InChI:

InChI=1/C25H26FNO4S/c1-17-13-18(2)25(19(3)14-17)32(29,30)27(16-21-7-5-6-8-23(21)26)22-11-9-20(10-12-22)15-24(28)31-4/h5-14H,15-16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.688 kcal/mol

Physical Properties
Molecular Weight: 455.55 g/mol	logS: -6.42324	SlogP: 5.12833	Reactive groups: 1

Topological Properties
Globularity: 0.097309	Sterimol/B1: 2.51218	Sterimol/B2: 2.73518	Sterimol/B3: 5.41741
Sterimol/B4: 9.21868	Sterimol/L: 18.3759

Surface and Volume Properties
Accessible surface: 696.609	Positive charged surface: 451.307	Negative charged surface: 245.302	Volume: 423.875
Hydrophobic surface: 630.991	Hydrophilic surface: 65.618

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.