MMsINC Database Search


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MMsINC code: MMs01668119

Type: Neutral
Formula: C₁₉H₂₀FNO₆S

SMILES:

S(=O)(=O)(NC1CC1)c1cc(ccc1OC)C(OCCOc1ccc(F)cc1)=O

InChI:

InChI=1/C19H20FNO6S/c1-25-17-9-2-13(12-18(17)28(23,24)21-15-5-6-15)19(22)27-11-10-26-16-7-3-14(20)4-8-16/h2-4,7-9,12,15,21H,5-6,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6824 kcal/mol

Physical Properties
Molecular Weight: 409.434 g/mol	logS: -4.34705	SlogP: 2.5108	Reactive groups: 0

Topological Properties
Globularity: 0.05813	Sterimol/B1: 2.13267	Sterimol/B2: 3.86508	Sterimol/B3: 4.69643
Sterimol/B4: 8.20185	Sterimol/L: 19.8247

Surface and Volume Properties
Accessible surface: 682.035	Positive charged surface: 410.027	Negative charged surface: 272.008	Volume: 359
Hydrophobic surface: 521.265	Hydrophilic surface: 160.77

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.