MMsINC Database Search


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MMsINC code: MMs00219579

Type: Neutral
Formula: C₁₈H₁₅F₃N₄O₂S

SMILES:

S(CCC(=O)NCc1cccnc1)c1nc(cc(n1)C(F)(F)F)-c1occc1

InChI:

InChI=1/C18H15F3N4O2S/c19-18(20,21)15-9-13(14-4-2-7-27-14)24-17(25-15)28-8-5-16(26)23-11-12-3-1-6-22-10-12/h1-4,6-7,9-10H,5,8,11H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9801 kcal/mol

Physical Properties
Molecular Weight: 408.404 g/mol	logS: -5.64723	SlogP: 4.5269	Reactive groups: 0

Topological Properties
Globularity: 0.0193974	Sterimol/B1: 2.5172	Sterimol/B2: 3.90355	Sterimol/B3: 4.72031
Sterimol/B4: 6.119	Sterimol/L: 22.1157

Surface and Volume Properties
Accessible surface: 668.348	Positive charged surface: 353.093	Negative charged surface: 315.255	Volume: 342.625
Hydrophobic surface: 428.035	Hydrophilic surface: 240.313

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.