MMsINC Database Search


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MMsINC code: MMs01501516

Type: Neutral
Formula: C₂₁H₂₁FN₂O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)Cc1c2c(oc1)cc(OC)cc2)c1ccc(F)cc1

InChI:

InChI=1/C21H21FN2O5S/c1-28-17-4-7-19-15(14-29-20(19)13-17)12-21(25)23-8-10-24(11-9-23)30(26,27)18-5-2-16(22)3-6-18/h2-7,13-14H,8-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.291 kcal/mol

Physical Properties
Molecular Weight: 432.472 g/mol	logS: -5.13392	SlogP: 2.65607	Reactive groups: 0

Topological Properties
Globularity: 0.0497301	Sterimol/B1: 3.26269	Sterimol/B2: 3.84109	Sterimol/B3: 3.85623
Sterimol/B4: 6.17749	Sterimol/L: 21.4414

Surface and Volume Properties
Accessible surface: 672.262	Positive charged surface: 406.599	Negative charged surface: 261.554	Volume: 376.875
Hydrophobic surface: 573.03	Hydrophilic surface: 99.232

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.