MMsINC Database Search


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MMsINC code: MMs01525070

Type: Neutral
Formula: C₂₂H₁₈FNO₅S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(Oc1ccc(cc1)C(=O)c1ccc(F)cc1)=O

InChI:

InChI=1/C22H18FNO5S/c1-24(2)30(27,28)20-5-3-4-17(14-20)22(26)29-19-12-8-16(9-13-19)21(25)15-6-10-18(23)11-7-15/h3-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.744 kcal/mol

Physical Properties
Molecular Weight: 427.452 g/mol	logS: -5.78029	SlogP: 3.5262	Reactive groups: 0

Topological Properties
Globularity: 0.0242891	Sterimol/B1: 2.4332	Sterimol/B2: 3.28996	Sterimol/B3: 4.00568
Sterimol/B4: 8.01109	Sterimol/L: 20.032

Surface and Volume Properties
Accessible surface: 680.743	Positive charged surface: 372.943	Negative charged surface: 307.8	Volume: 373.75
Hydrophobic surface: 557.315	Hydrophilic surface: 123.428

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.