MMsINC Database Search


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MMsINC code: MMs02174831

Type: Neutral
Formula: C₁₇H₁₀F₃N₅S

SMILES:

s1cc(nc1-c1ccc(nc1)-n1ncnc1)-c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C17H10F3N5S/c18-17(19,20)13-3-1-2-11(6-13)14-8-26-16(24-14)12-4-5-15(22-7-12)25-10-21-9-23-25/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.372 kcal/mol

Physical Properties
Molecular Weight: 373.362 g/mol	logS: -5.76139	SlogP: 4.7831	Reactive groups: 0

Topological Properties
Globularity: 0.00375477	Sterimol/B1: 2.097	Sterimol/B2: 3.03369	Sterimol/B3: 4.62316
Sterimol/B4: 5.63013	Sterimol/L: 18.2969

Surface and Volume Properties
Accessible surface: 577.126	Positive charged surface: 277.587	Negative charged surface: 299.539	Volume: 307.125
Hydrophobic surface: 372.012	Hydrophilic surface: 205.114

Pharmacophoric Properties
Hydrogen bond donors: 0	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.