MMsINC Database Search


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MMsINC code: MMs02103727

Type: Neutral
Formula: C₁₂H₈F₃N₅S

SMILES:

s1c(-c2nc([nH]n2)-c2ncccc2)c(nc1C)C(F)(F)F

InChI:

InChI=1/C12H8F3N5S/c1-6-17-9(12(13,14)15)8(21-6)11-18-10(19-20-11)7-4-2-3-5-16-7/h2-5H,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0406 kcal/mol

Physical Properties
Molecular Weight: 311.291 g/mol	logS: -4.10555	SlogP: 3.62892	Reactive groups: 0

Topological Properties
Globularity: 0.00936387	Sterimol/B1: 2.40743	Sterimol/B2: 2.57927	Sterimol/B3: 2.68798
Sterimol/B4: 6.41629	Sterimol/L: 15.7262

Surface and Volume Properties
Accessible surface: 493.289	Positive charged surface: 254.447	Negative charged surface: 238.842	Volume: 243
Hydrophobic surface: 319.3	Hydrophilic surface: 173.989

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.