MMsINC Database Search


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MMsINC code: MMs01706017

Type: Neutral
Formula: C₂₀H₁₈FNO₅S

SMILES:

s1c2c(c(COC)c1C(OCC(=O)Nc1ccccc1OC)=O)c(F)ccc2

InChI:

InChI=1/C20H18FNO5S/c1-25-10-12-18-13(21)6-5-9-16(18)28-19(12)20(24)27-11-17(23)22-14-7-3-4-8-15(14)26-2/h3-9H,10-11H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.444 kcal/mol

Physical Properties
Molecular Weight: 403.43 g/mol	logS: -5.87795	SlogP: 4.2573	Reactive groups: 0

Topological Properties
Globularity: 0.017755	Sterimol/B1: 2.01254	Sterimol/B2: 2.93142	Sterimol/B3: 3.4621
Sterimol/B4: 9.29991	Sterimol/L: 18.969

Surface and Volume Properties
Accessible surface: 663.912	Positive charged surface: 427.306	Negative charged surface: 231.949	Volume: 357
Hydrophobic surface: 575.148	Hydrophilic surface: 88.764

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.