MMsINC Database Search


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MMsINC code: MMs01191226

Type: Neutral
Formula: C₁₉H₁₈F₃N₃O₂S

SMILES:

S1CC(=O)N(CCC(=O)NCc2ncccc2)C1c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C19H18F3N3O2S/c20-19(21,22)14-6-4-13(5-7-14)18-25(17(27)12-28-18)10-8-16(26)24-11-15-3-1-2-9-23-15/h1-7,9,18H,8,10-12H2,(H,24,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9454 kcal/mol

Physical Properties
Molecular Weight: 409.432 g/mol	logS: -4.22019	SlogP: 4.0543	Reactive groups: 0

Topological Properties
Globularity: 0.0805136	Sterimol/B1: 3.46019	Sterimol/B2: 4.24736	Sterimol/B3: 5.98366
Sterimol/B4: 6.21026	Sterimol/L: 17.1438

Surface and Volume Properties
Accessible surface: 656.959	Positive charged surface: 348.488	Negative charged surface: 308.471	Volume: 349.625
Hydrophobic surface: 412.261	Hydrophilic surface: 244.698

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.