MMsINC Database Search


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MMsINC code: MMs01421574

Type: Neutral
Formula: C₂₃H₂₈FNO₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(Oc1ccc(cc1C)C(C)(C)C)=O)c1ccccc1F

InChI:

InChI=1/C23H28FNO4S/c1-16-15-18(23(2,3)4)9-10-20(16)29-22(26)17-11-13-25(14-12-17)30(27,28)21-8-6-5-7-19(21)24/h5-10,15,17H,11-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.028 kcal/mol

Physical Properties
Molecular Weight: 433.544 g/mol	logS: -6.22283	SlogP: 4.43792	Reactive groups: 0

Topological Properties
Globularity: 0.06945	Sterimol/B1: 2.12523	Sterimol/B2: 3.61402	Sterimol/B3: 4.15889
Sterimol/B4: 8.88418	Sterimol/L: 17.7456

Surface and Volume Properties
Accessible surface: 686.988	Positive charged surface: 417.456	Negative charged surface: 269.532	Volume: 404.625
Hydrophobic surface: 558.284	Hydrophilic surface: 128.704

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.