MMsINC Database Search


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MMsINC code: MMs00638280

Type: Neutral
Formula: C₁₈H₁₂F₃N₃S

SMILES:

s1cccc1C1=Nc2n(nc(C)c2-c2ccccc2)C(=C1)C(F)(F)F

InChI:

InChI=1/C18H12F3N3S/c1-11-16(12-6-3-2-4-7-12)17-22-13(14-8-5-9-25-14)10-15(18(19,20)21)24(17)23-11/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0559 kcal/mol

Physical Properties
Molecular Weight: 359.375 g/mol	logS: -6.59937	SlogP: 5.87752	Reactive groups: 0

Topological Properties
Globularity: 0.0634184	Sterimol/B1: 3.29407	Sterimol/B2: 3.50711	Sterimol/B3: 3.61398
Sterimol/B4: 8.05042	Sterimol/L: 13.7202

Surface and Volume Properties
Accessible surface: 564.624	Positive charged surface: 226.213	Negative charged surface: 338.411	Volume: 304.5
Hydrophobic surface: 443.86	Hydrophilic surface: 120.764

Pharmacophoric Properties
Hydrogen bond donors: 0	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.