MMsINC Database Search


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MMsINC code: MMs01883548

Type: Neutral
Formula: C₂₀H₂₂FNO₄S

SMILES:

S1(=O)(=O)CC(N(C(=O)c2cc(OCC)ccc2)Cc2ccc(F)cc2)CC1

InChI:

InChI=1/C20H22FNO4S/c1-2-26-19-5-3-4-16(12-19)20(23)22(18-10-11-27(24,25)14-18)13-15-6-8-17(21)9-7-15/h3-9,12,18H,2,10-11,13-14H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=209.527 kcal/mol

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

Topological Properties
Globularity: 0.075131	Sterimol/B1: 2.93959	Sterimol/B2: 3.42754	Sterimol/B3: 3.94707
Sterimol/B4: 8.20016	Sterimol/L: 17.744

Surface and Volume Properties
Accessible surface: 602.068	Positive charged surface: 342.46	Negative charged surface: 259.608	Volume: 345.25
Hydrophobic surface: 483.023	Hydrophilic surface: 119.045

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.