MMsINC Database Search


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MMsINC code: MMs01525086

Type: Neutral
Formula: C₂₅H₂₂FNO₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(Oc1ccc(cc1)C(=O)c1ccc(F)cc1)=
O

InChI:

InChI=1/C25H22FNO5S/c26-21-10-4-18(5-11-21)24(28)19-6-12-22(13-7-19)32-25(29)20-8-14-23(15-9-20)33(30,31)27-16-2-1-3-17-27/h4-15H,1-3,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.524 kcal/mol

Physical Properties
Molecular Weight: 467.517 g/mol	logS: -6.53444	SlogP: 4.4505	Reactive groups: 0

Topological Properties
Globularity: 0.0328515	Sterimol/B1: 2.4032	Sterimol/B2: 3.56492	Sterimol/B3: 4.38729
Sterimol/B4: 7.37943	Sterimol/L: 22.2241

Surface and Volume Properties
Accessible surface: 739.803	Positive charged surface: 405.341	Negative charged surface: 334.462	Volume: 416.625
Hydrophobic surface: 622.163	Hydrophilic surface: 117.64

Pharmacophoric Properties
Hydrogen bond donors: 0	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.