MMsINC Database Search


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MMsINC code: MMs02609868

Type: Neutral
Formula: C₁₆H₁₁F₃N₄O₂S

SMILES:

S(=O)(=O)(c1cnc(nc1-c1ncccc1)N)c1cc(ccc1)C(F)(F)F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6232 kcal/mol

Physical Properties
Molecular Weight: 380.35 g/mol	logS: -4.7373	SlogP: 3.2839	Reactive groups: 0

Topological Properties
Globularity: 0.247961	Sterimol/B1: 2.43952	Sterimol/B2: 3.07247	Sterimol/B3: 5.86839
Sterimol/B4: 7.97542	Sterimol/L: 12.9627

Surface and Volume Properties
Accessible surface: 524.381	Positive charged surface: 263.258	Negative charged surface: 261.123	Volume: 298.125
Hydrophobic surface: 255.729	Hydrophilic surface: 268.652

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.