MMsINC Database Search


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MMsINC code: MMs01038739

Type: Neutral
Formula: C₂₁H₂₄FNO₄S

SMILES:

S1(=O)(=O)CC(N(Cc2ccccc2F)C(=O)COc2c(cccc2C)C)CC1

InChI:

InChI=1/C21H24FNO4S/c1-15-6-5-7-16(2)21(15)27-13-20(24)23(18-10-11-28(25,26)14-18)12-17-8-3-4-9-19(17)22/h3-9,18H,10-14H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.961 kcal/mol

Physical Properties
Molecular Weight: 405.49 g/mol	logS: -4.34744	SlogP: 3.30364	Reactive groups: 0

Topological Properties
Globularity: 0.14567	Sterimol/B1: 2.41792	Sterimol/B2: 3.73274	Sterimol/B3: 4.78142
Sterimol/B4: 9.61074	Sterimol/L: 15.8867

Surface and Volume Properties
Accessible surface: 618.825	Positive charged surface: 342.186	Negative charged surface: 276.639	Volume: 368.125
Hydrophobic surface: 522.961	Hydrophilic surface: 95.864

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.