MMsINC Database Search


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MMsINC code: MMs01661207

Type: Neutral
Formula: C₁₉H₁₉F₂N₃O₂S

SMILES:

S(CC(=O)c1cc(n(c1C)-c1ccc(OC(F)F)cc1)C)c1nccn1C

InChI:

InChI=1/C19H19F2N3O2S/c1-12-10-16(17(25)11-27-19-22-8-9-23(19)3)13(2)24(12)14-4-6-15(7-5-14)26-18(20)21/h4-10,18H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8334 kcal/mol

Physical Properties
Molecular Weight: 391.442 g/mol	logS: -4.52762	SlogP: 5.18314	Reactive groups: 0

Topological Properties
Globularity: 0.0260535	Sterimol/B1: 2.11182	Sterimol/B2: 3.08886	Sterimol/B3: 3.86208
Sterimol/B4: 6.9726	Sterimol/L: 20.7319

Surface and Volume Properties
Accessible surface: 645.244	Positive charged surface: 394.953	Negative charged surface: 250.292	Volume: 353.5
Hydrophobic surface: 456.888	Hydrophilic surface: 188.356

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.