MMsINC Database Search


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MMsINC code: MMs01038648

Type: Neutral
Formula: C₂₀H₂₂FNO₄S

SMILES:

S1(=O)(=O)CC(N(Cc2cc(F)ccc2)C(=O)COc2ccccc2C)CC1

InChI:

InChI=1/C20H22FNO4S/c1-15-5-2-3-8-19(15)26-13-20(23)22(18-9-10-27(24,25)14-18)12-16-6-4-7-17(21)11-16/h2-8,11,18H,9-10,12-14H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7767 kcal/mol

Physical Properties
Molecular Weight: 391.463 g/mol	logS: -4.18697	SlogP: 2.99522	Reactive groups: 0

Topological Properties
Globularity: 0.105501	Sterimol/B1: 2.64373	Sterimol/B2: 3.61596	Sterimol/B3: 4.93419
Sterimol/B4: 8.6637	Sterimol/L: 15.4068

Surface and Volume Properties
Accessible surface: 619.544	Positive charged surface: 330.38	Negative charged surface: 289.164	Volume: 353.125
Hydrophobic surface: 520.975	Hydrophilic surface: 98.569

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.