MMsINC Database Search


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MMsINC code: MMs00510349

Type: Neutral
Formula: C₁₇H₁₂F₃N₃O₂S

SMILES:

s1c(-c2ncccc2)c(nc1NC(=O)c1cc(OC)ccc1)C(F)(F)F

InChI:

InChI=1/C17H12F3N3O2S/c1-25-11-6-4-5-10(9-11)15(24)23-16-22-14(17(18,19)20)13(26-16)12-7-2-3-8-21-12/h2-9H,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2043 kcal/mol

Physical Properties
Molecular Weight: 379.362 g/mol	logS: -5.19193	SlogP: 4.7963	Reactive groups: 0

Topological Properties
Globularity: 0.00424412	Sterimol/B1: 2.57553	Sterimol/B2: 2.69297	Sterimol/B3: 3.92039
Sterimol/B4: 5.34756	Sterimol/L: 19.7311

Surface and Volume Properties
Accessible surface: 580.712	Positive charged surface: 305.596	Negative charged surface: 275.116	Volume: 310.625
Hydrophobic surface: 420.828	Hydrophilic surface: 159.884

Pharmacophoric Properties
Hydrogen bond donors: 1	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.