MMsINC Database Search


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MMsINC code: MMs01318920

Type: Neutral
Formula: C₁₅H₁₀F₂N₂OS

SMILES:

s1cc(nc1-c1cccnc1)-c1ccc(OC(F)F)cc1

InChI:

InChI=1/C15H10F2N2OS/c16-15(17)20-12-5-3-10(4-6-12)13-9-21-14(19-13)11-2-1-7-18-8-11/h1-9,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3617 kcal/mol

Physical Properties
Molecular Weight: 304.32 g/mol	logS: -4.21146	SlogP: 4.8934	Reactive groups: 0

Topological Properties
Globularity: 0.00470352	Sterimol/B1: 2.63713	Sterimol/B2: 2.64002	Sterimol/B3: 4.36137
Sterimol/B4: 4.48389	Sterimol/L: 17.0741

Surface and Volume Properties
Accessible surface: 501.621	Positive charged surface: 258.536	Negative charged surface: 243.085	Volume: 262.25
Hydrophobic surface: 386.255	Hydrophilic surface: 115.366

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.