MMsINC Database Search


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MMsINC code: MMs03030336

Type: Neutral
Formula: C₁₂H₁₁F₃N₄O₂S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C(F)(F)F)c1ccc(N)cc1

InChI:

InChI=1/C12H11F3N4O2S/c1-7-6-10(12(13,14)15)18-11(17-7)19-22(20,21)9-4-2-8(16)3-5-9/h2-6H,16H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2478 kcal/mol

Physical Properties
Molecular Weight: 332.306 g/mol	logS: -3.79506	SlogP: 2.49832	Reactive groups: 0

Topological Properties
Globularity: 0.123065	Sterimol/B1: 2.14443	Sterimol/B2: 3.48747	Sterimol/B3: 4.3666
Sterimol/B4: 7.82959	Sterimol/L: 13.7414

Surface and Volume Properties
Accessible surface: 491.809	Positive charged surface: 219.95	Negative charged surface: 271.858	Volume: 255.625
Hydrophobic surface: 214.405	Hydrophilic surface: 277.404

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.