MMsINC Database Search


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MMsINC code: MMs01706001

Type: Neutral
Formula: C₂₁H₂₀FNO₅S

SMILES:

s1c2c(c(COC)c1C(OCC(=O)Nc1ccccc1OCC)=O)c(F)ccc2

InChI:

InChI=1/C21H20FNO5S/c1-3-27-16-9-5-4-8-15(16)23-18(24)12-28-21(25)20-13(11-26-2)19-14(22)7-6-10-17(19)29-20/h4-10H,3,11-12H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.588 kcal/mol

Physical Properties
Molecular Weight: 417.457 g/mol	logS: -6.20516	SlogP: 4.6474	Reactive groups: 0

Topological Properties
Globularity: 0.0268486	Sterimol/B1: 2.36259	Sterimol/B2: 2.92898	Sterimol/B3: 5.24531
Sterimol/B4: 8.10521	Sterimol/L: 19.6573

Surface and Volume Properties
Accessible surface: 710.846	Positive charged surface: 449.872	Negative charged surface: 256.236	Volume: 370.875
Hydrophobic surface: 598.608	Hydrophilic surface: 112.238

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.