MMsINC Database Search


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MMsINC code: MMs02096894

Type: Neutral
Formula: C₁₁H₈F₃N₃OS

SMILES:

S(C)c1nc(cc(Oc2ccncc2)n1)C(F)(F)F

InChI:

InChI=1/C11H8F3N3OS/c1-19-10-16-8(11(12,13)14)6-9(17-10)18-7-2-4-15-5-3-7/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5913 kcal/mol

Physical Properties
Molecular Weight: 287.265 g/mol	logS: -3.95618	SlogP: 3.7161	Reactive groups: 0

Topological Properties
Globularity: 0.110553	Sterimol/B1: 2.45863	Sterimol/B2: 2.99091	Sterimol/B3: 4.00628
Sterimol/B4: 6.66619	Sterimol/L: 12.7308

Surface and Volume Properties
Accessible surface: 450.699	Positive charged surface: 214.296	Negative charged surface: 236.402	Volume: 226.125
Hydrophobic surface: 253.906	Hydrophilic surface: 196.793

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.