MMsINC Database Search


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MMsINC code: MMs00904179

Type: Neutral
Formula: C₁₈H₁₄F₂N₂O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1cc(C(=O)Nc2ccc(F)cc2)c(F)cc1

InChI:

InChI=1/C18H14F2N2O4S/c19-12-3-5-13(6-4-12)22-18(23)16-10-15(7-8-17(16)20)27(24,25)21-11-14-2-1-9-26-14/h1-10,21H,11H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1804 kcal/mol

Physical Properties
Molecular Weight: 392.382 g/mol	logS: -5.30228	SlogP: 3.555	Reactive groups: 0

Topological Properties
Globularity: 0.0708509	Sterimol/B1: 2.35808	Sterimol/B2: 2.86694	Sterimol/B3: 5.86064
Sterimol/B4: 8.73261	Sterimol/L: 16.3015

Surface and Volume Properties
Accessible surface: 616.697	Positive charged surface: 278.708	Negative charged surface: 337.99	Volume: 325.125
Hydrophobic surface: 478.971	Hydrophilic surface: 137.726

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.