MMsINC Database Search


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MMsINC code: MMs02175136

Type: Neutral
Formula: C₁₅H₁₁F₂N₃OS

SMILES:

S\1CC(=O)N(Cc2cccnc2)/C/1=N/c1ccc(F)cc1F

InChI:

InChI=1/C15H11F2N3OS/c16-11-3-4-13(12(17)6-11)19-15-20(14(21)9-22-15)8-10-2-1-5-18-7-10/h1-7H,8-9H2/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7659 kcal/mol

Physical Properties
Molecular Weight: 319.335 g/mol	logS: -4.25946	SlogP: 3.3893	Reactive groups: 0

Topological Properties
Globularity: 0.0739547	Sterimol/B1: 2.47278	Sterimol/B2: 3.1195	Sterimol/B3: 3.98011
Sterimol/B4: 8.3018	Sterimol/L: 13.9455

Surface and Volume Properties
Accessible surface: 492.404	Positive charged surface: 286.044	Negative charged surface: 206.36	Volume: 270.125
Hydrophobic surface: 397.655	Hydrophilic surface: 94.749

Pharmacophoric Properties
Hydrogen bond donors: 0	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.