MMsINC Database Search


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MMsINC code: MMs01650039

Type: Neutral
Formula: C₁₅H₁₂F₂N₃O₃S+

SMILES:

S(=O)(=O)(C(F)F)c1ccc(cc1)C(=O)Nc1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C15H11F2N3O3S/c16-14(17)24(22,23)10-7-5-9(6-8-10)13(21)20-15-18-11-3-1-2-4-12(11)19-15/h1-8,14H,(H2,18,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4426 kcal/mol

Physical Properties
Molecular Weight: 352.341 g/mol	logS: -4.57648	SlogP: 2.6505	Reactive groups: 0

Topological Properties
Globularity: 0.0194539	Sterimol/B1: 3.08941	Sterimol/B2: 3.24227	Sterimol/B3: 3.84995
Sterimol/B4: 4.81041	Sterimol/L: 18.4763

Surface and Volume Properties
Accessible surface: 549.966	Positive charged surface: 273.675	Negative charged surface: 276.292	Volume: 282.875
Hydrophobic surface: 302.8	Hydrophilic surface: 247.166

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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

MMs01650040
ENAMINE-ZINC06025896