MMsINC Database Search


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MMsINC code: MMs01038759

Type: Neutral
Formula: C₂₀H₂₂FNO₄S

SMILES:

S1(=O)(=O)CC(N(C(=O)c2cc(OCC)ccc2)Cc2ccccc2F)CC1

InChI:

InChI=1/C20H22FNO4S/c1-2-26-18-8-5-7-15(12-18)20(23)22(17-10-11-27(24,25)14-17)13-16-6-3-4-9-19(16)21/h3-9,12,17H,2,10-11,13-14H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=249.512 kcal/mol

Physical Properties
Molecular Weight: 391.463 g/mol	logS: -4.32727	SlogP: 3.3203	Reactive groups: 0

Topological Properties
Globularity: 0.170649	Sterimol/B1: 3.82838	Sterimol/B2: 4.80838	Sterimol/B3: 4.85313
Sterimol/B4: 7.60589	Sterimol/L: 14.6314

Surface and Volume Properties
Accessible surface: 596.987	Positive charged surface: 342.913	Negative charged surface: 254.074	Volume: 345.25
Hydrophobic surface: 459.163	Hydrophilic surface: 137.824

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.