MMsINC Database Search


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MMsINC code: MMs01147184

Type: Neutral
Formula: C₂₀H₂₄FNO₅S

SMILES:

S(Oc1ccc(cc1)CN(C(CC)C)C(=O)COC)(=O)(=O)c1ccc(F)cc1

InChI:

InChI=1/C20H24FNO5S/c1-4-15(2)22(20(23)14-26-3)13-16-5-9-18(10-6-16)27-28(24,25)19-11-7-17(21)8-12-19/h5-12,15H,4,13-14H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.696 kcal/mol

Physical Properties
Molecular Weight: 409.478 g/mol	logS: -4.81616	SlogP: 3.6333	Reactive groups: 0

Topological Properties
Globularity: 0.0698062	Sterimol/B1: 2.44898	Sterimol/B2: 2.94704	Sterimol/B3: 4.74326
Sterimol/B4: 7.58004	Sterimol/L: 17.3563

Surface and Volume Properties
Accessible surface: 640.187	Positive charged surface: 384.265	Negative charged surface: 255.921	Volume: 368.125
Hydrophobic surface: 498.233	Hydrophilic surface: 141.954

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.