MMsINC Database Search


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MMsINC code: MMs02141731

Type: Neutral
Formula: C₁₂H₁₂F₃N₃O₂S

SMILES:

S(=O)(=O)(Nc1n(nc(C(F)(F)F)c1-c1ccccc1)C)C

InChI:

InChI=1/C12H12F3N3O2S/c1-18-11(17-21(2,19)20)9(8-6-4-3-5-7-8)10(16-18)12(13,14)15/h3-7,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9089 kcal/mol

Physical Properties
Molecular Weight: 319.307 g/mol	logS: -3.50002	SlogP: 3.1481	Reactive groups: 0

Topological Properties
Globularity: 0.243494	Sterimol/B1: 3.48097	Sterimol/B2: 4.10876	Sterimol/B3: 5.22286
Sterimol/B4: 6.05106	Sterimol/L: 12.0963

Surface and Volume Properties
Accessible surface: 471.567	Positive charged surface: 229.623	Negative charged surface: 241.944	Volume: 253.75
Hydrophobic surface: 287.328	Hydrophilic surface: 184.239

Pharmacophoric Properties
Hydrogen bond donors: 1	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.