MMsINC Database Search


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MMsINC code: MMs03392244

Type: Neutral
Formula: C₁₆H₁₂F₃N₃S

SMILES:

s1c(cnc1Nc1ncccc1)Cc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C16H12F3N3S/c17-16(18,19)12-5-3-4-11(8-12)9-13-10-21-15(23-13)22-14-6-1-2-7-20-14/h1-8,10H,9H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8164 kcal/mol

Physical Properties
Molecular Weight: 335.353 g/mol	logS: -4.54209	SlogP: 5.20277	Reactive groups: 0

Topological Properties
Globularity: 0.0751407	Sterimol/B1: 2.81261	Sterimol/B2: 4.41956	Sterimol/B3: 4.58345
Sterimol/B4: 4.86555	Sterimol/L: 15.8637

Surface and Volume Properties
Accessible surface: 551.803	Positive charged surface: 285.785	Negative charged surface: 266.018	Volume: 284.25
Hydrophobic surface: 402.636	Hydrophilic surface: 149.167

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.