MMsINC Database Search


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MMsINC code: MMs02130500

Type: Neutral
Formula: C₁₄H₈F₂N₂S

SMILES:

s1cc(nc1-c1cccnc1)-c1cc(F)c(F)cc1

InChI:

InChI=1/C14H8F2N2S/c15-11-4-3-9(6-12(11)16)13-8-19-14(18-13)10-2-1-5-17-7-10/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7366 kcal/mol

Physical Properties
Molecular Weight: 274.294 g/mol	logS: -4.66717	SlogP: 4.1503	Reactive groups: 0

Topological Properties
Globularity: 5.48361e-07	Sterimol/B1: 2.17913	Sterimol/B2: 2.19087	Sterimol/B3: 4.39585
Sterimol/B4: 4.55613	Sterimol/L: 15.0488

Surface and Volume Properties
Accessible surface: 462.797	Positive charged surface: 227.909	Negative charged surface: 234.888	Volume: 235.75
Hydrophobic surface: 436.086	Hydrophilic surface: 26.711

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.