MMsINC Database Search


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MMsINC code: MMs00166484

Type: Neutral
Formula: C₁₅H₁₁F₃N₄OS

SMILES:

S(CC(=O)Nc1cc(ccc1)C(F)(F)F)c1[nH]c2cccnc2n1

InChI:

InChI=1/C15H11F3N4OS/c16-15(17,18)9-3-1-4-10(7-9)20-12(23)8-24-14-21-11-5-2-6-19-13(11)22-14/h1-7H,8H2,(H,20,23)(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5843 kcal/mol

Physical Properties
Molecular Weight: 352.34 g/mol	logS: -6.45962	SlogP: 4.019	Reactive groups: 0

Topological Properties
Globularity: 0.0140638	Sterimol/B1: 2.44999	Sterimol/B2: 2.68302	Sterimol/B3: 3.73049
Sterimol/B4: 6.08505	Sterimol/L: 18.5549

Surface and Volume Properties
Accessible surface: 560.69	Positive charged surface: 275.574	Negative charged surface: 285.116	Volume: 284.75
Hydrophobic surface: 306.014	Hydrophilic surface: 254.676

Pharmacophoric Properties
Hydrogen bond donors: 3	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.