MMsINC Database Search


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MMsINC code: MMs01383561

Type: Neutral
Formula: C₁₉H₁₅F₂NO₄S

SMILES:

s1c2c(nc1CCC(OCC(=O)c1ccc(OC(F)F)cc1)=O)cccc2

InChI:

InChI=1/C19H15F2NO4S/c20-19(21)26-13-7-5-12(6-8-13)15(23)11-25-18(24)10-9-17-22-14-3-1-2-4-16(14)27-17/h1-8,19H,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4934 kcal/mol

Physical Properties
Molecular Weight: 391.394 g/mol	logS: -4.46043	SlogP: 4.67627	Reactive groups: 1

Topological Properties
Globularity: 0.0219752	Sterimol/B1: 2.96929	Sterimol/B2: 3.85763	Sterimol/B3: 4.04884
Sterimol/B4: 4.95243	Sterimol/L: 22.644

Surface and Volume Properties
Accessible surface: 648.637	Positive charged surface: 335.586	Negative charged surface: 313.051	Volume: 333.25
Hydrophobic surface: 465.292	Hydrophilic surface: 183.345

Pharmacophoric Properties
Hydrogen bond donors: 0	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.