MMsINC Database Search


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MMsINC code: MMs01767899

Type: Neutral
Formula: C₁₆H₁₀F₃N₃OS

SMILES:

S\1\C(=C\c2cccnc2)\C(=O)N/C/1=N\c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C16H10F3N3OS/c17-16(18,19)11-4-1-5-12(8-11)21-15-22-14(23)13(24-15)7-10-3-2-6-20-9-10/h1-9H,(H,21,22,23)/b13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0327 kcal/mol

Physical Properties
Molecular Weight: 349.336 g/mol	logS: -4.8077	SlogP: 4.3035	Reactive groups: 0

Topological Properties
Globularity: 0.0196322	Sterimol/B1: 2.28909	Sterimol/B2: 3.03802	Sterimol/B3: 4.04049
Sterimol/B4: 5.95008	Sterimol/L: 17.4001

Surface and Volume Properties
Accessible surface: 543.148	Positive charged surface: 247.923	Negative charged surface: 295.225	Volume: 282.375
Hydrophobic surface: 314.9	Hydrophilic surface: 228.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.