MMsINC Database Search


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MMsINC code: MMs01411531

Type: Neutral
Formula: C₁₉H₂₀F₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(OCC(=O)Nc1cc(F)ccc1F)=O

InChI:

InChI=1/C19H20F2N2O5S/c1-3-23(4-2)29(26,27)15-7-5-6-13(10-15)19(25)28-12-18(24)22-17-11-14(20)8-9-16(17)21/h5-11H,3-4,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6968 kcal/mol

Physical Properties
Molecular Weight: 426.44 g/mol	logS: -4.92098	SlogP: 2.7908	Reactive groups: 0

Topological Properties
Globularity: 0.0330123	Sterimol/B1: 2.46758	Sterimol/B2: 2.56165	Sterimol/B3: 5.16929
Sterimol/B4: 7.12537	Sterimol/L: 20.8276

Surface and Volume Properties
Accessible surface: 671.854	Positive charged surface: 363.664	Negative charged surface: 308.189	Volume: 367.375
Hydrophobic surface: 494.226	Hydrophilic surface: 177.628

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.