MMsINC Database Search


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MMsINC code: MMs02555880

Type: Neutral
Formula: C₂₂H₂₂FNO₆S

SMILES:

S(=O)(=O)(N(C(=O)CCC)c1cc2c(oc(C)c2C(OCC)=O)cc1)c1ccc(F)cc1

InChI:

InChI=1/C22H22FNO6S/c1-4-6-20(25)24(31(27,28)17-10-7-15(23)8-11-17)16-9-12-19-18(13-16)21(14(3)30-19)22(26)29-5-2/h7-13H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.113 kcal/mol

Physical Properties
Molecular Weight: 447.483 g/mol	logS: -7.01492	SlogP: 4.57902	Reactive groups: 0

Topological Properties
Globularity: 0.109753	Sterimol/B1: 2.19236	Sterimol/B2: 3.50491	Sterimol/B3: 4.83926
Sterimol/B4: 9.51524	Sterimol/L: 16.2277

Surface and Volume Properties
Accessible surface: 706.571	Positive charged surface: 385.981	Negative charged surface: 314.643	Volume: 393.625
Hydrophobic surface: 549.283	Hydrophilic surface: 157.288

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.