MMsINC Database Search


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MMsINC code: MMs01712833

Type: Neutral
Formula: C₁₉H₁₄F₂N₂O₄S

SMILES:

s1c2c(nc1\C=C\C(OCC(=O)Nc1ccccc1OC(F)F)=O)cccc2

InChI:

InChI=1/C19H14F2N2O4S/c20-19(21)27-14-7-3-1-5-12(14)22-16(24)11-26-18(25)10-9-17-23-13-6-2-4-8-15(13)28-17/h1-10,19H,11H2,(H,22,24)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2944 kcal/mol

Physical Properties
Molecular Weight: 404.393 g/mol	logS: -4.92004	SlogP: 4.5127	Reactive groups: 0

Topological Properties
Globularity: 0.0118534	Sterimol/B1: 3.33529	Sterimol/B2: 3.42494	Sterimol/B3: 4.34447
Sterimol/B4: 5.16337	Sterimol/L: 21.8202

Surface and Volume Properties
Accessible surface: 666.193	Positive charged surface: 335.273	Negative charged surface: 330.92	Volume: 340
Hydrophobic surface: 460.814	Hydrophilic surface: 205.379

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.