MMsINC Database Search


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MMsINC code: MMs02713306

Type: Neutral
Formula: C₁₅H₁₀F₃N₃S

SMILES:

s1cc(nc1Nc1cc(ccc1)C(F)(F)F)-c1ccncc1

InChI:

InChI=1/C15H10F3N3S/c16-15(17,18)11-2-1-3-12(8-11)20-14-21-13(9-22-14)10-4-6-19-7-5-10/h1-9H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3564 kcal/mol

Physical Properties
Molecular Weight: 321.326 g/mol	logS: -4.67016	SlogP: 5.279	Reactive groups: 0

Topological Properties
Globularity: 0.0218071	Sterimol/B1: 2.11672	Sterimol/B2: 2.50611	Sterimol/B3: 4.2002
Sterimol/B4: 5.78992	Sterimol/L: 16.7777

Surface and Volume Properties
Accessible surface: 510.149	Positive charged surface: 246.482	Negative charged surface: 263.667	Volume: 265.75
Hydrophobic surface: 351.433	Hydrophilic surface: 158.716

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.