MMsINC Database Search


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MMsINC code: MMs01065425

Type: Neutral
Formula: C₁₅H₁₂F₃N₃O₃S

SMILES:

S(C)c1nc(C(F)(F)F)c(cn1)C(=O)Nc1cc2OCCOc2cc1

InChI:

InChI=1/C15H12F3N3O3S/c1-25-14-19-7-9(12(21-14)15(16,17)18)13(22)20-8-2-3-10-11(6-8)24-5-4-23-10/h2-3,6-7H,4-5H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3334 kcal/mol

Physical Properties
Molecular Weight: 371.339 g/mol	logS: -5.33994	SlogP: 3.5523	Reactive groups: 0

Topological Properties
Globularity: 0.0236767	Sterimol/B1: 2.51548	Sterimol/B2: 3.17036	Sterimol/B3: 3.56308
Sterimol/B4: 6.59124	Sterimol/L: 18.274

Surface and Volume Properties
Accessible surface: 568.046	Positive charged surface: 323.196	Negative charged surface: 244.85	Volume: 291.5
Hydrophobic surface: 362.19	Hydrophilic surface: 205.856

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.