MMsINC Database Search


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MMsINC code: MMs02609874

Type: Neutral
Formula: C₁₆H₁₁F₃N₄O₂S

SMILES:

S(=O)(=O)(c1cnc(nc1-c1ccncc1)N)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C16H11F3N4O2S/c17-16(18,19)11-2-1-3-12(8-11)26(24,25)13-9-22-15(20)23-14(13)10-4-6-21-7-5-10/h1-9H,(H2,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9484 kcal/mol

Physical Properties
Molecular Weight: 380.35 g/mol	logS: -4.7685	SlogP: 3.2839	Reactive groups: 0

Topological Properties
Globularity: 0.215957	Sterimol/B1: 3.31531	Sterimol/B2: 4.39501	Sterimol/B3: 4.88746
Sterimol/B4: 5.97171	Sterimol/L: 12.9877

Surface and Volume Properties
Accessible surface: 520.555	Positive charged surface: 264.477	Negative charged surface: 254.423	Volume: 296.25
Hydrophobic surface: 244.653	Hydrophilic surface: 275.902

Pharmacophoric Properties
Hydrogen bond donors: 1	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.