MMsINC Database Search


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MMsINC code: MMs01063455

Type: Neutral
Formula: C₁₈H₁₃F₃N₂O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1cc(ccc1F)C(=O)Nc1cc(F)c(F)cc1

InChI:

InChI=1/C18H13F3N2O4S/c19-14-6-4-12(9-16(14)21)23-18(24)11-3-5-15(20)17(8-11)28(25,26)22-10-13-2-1-7-27-13/h1-9,22H,10H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2362 kcal/mol

Physical Properties
Molecular Weight: 410.372 g/mol	logS: -5.59726	SlogP: 3.6941	Reactive groups: 0

Topological Properties
Globularity: 0.0549474	Sterimol/B1: 2.19246	Sterimol/B2: 3.15769	Sterimol/B3: 6.17109
Sterimol/B4: 6.24825	Sterimol/L: 19.9899

Surface and Volume Properties
Accessible surface: 615.906	Positive charged surface: 259.777	Negative charged surface: 356.129	Volume: 326.875
Hydrophobic surface: 479.057	Hydrophilic surface: 136.849

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.