MMsINC Database Search


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MMsINC code: MMs02097990

Type: Neutral
Formula: C₁₉H₂₀F₃N₃O₂S

SMILES:

S(=O)(=O)(Nc1c2ncn(c2cc(C)c1C)C(C)C)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C19H20F3N3O2S/c1-11(2)25-10-23-18-16(25)8-12(3)13(4)17(18)24-28(26,27)15-7-5-6-14(9-15)19(20,21)22/h5-11,24H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.962 kcal/mol

Physical Properties
Molecular Weight: 411.448 g/mol	logS: -5.70579	SlogP: 5.46064	Reactive groups: 0

Topological Properties
Globularity: 0.135748	Sterimol/B1: 2.45787	Sterimol/B2: 3.54527	Sterimol/B3: 5.24345
Sterimol/B4: 8.43355	Sterimol/L: 13.2216

Surface and Volume Properties
Accessible surface: 587.06	Positive charged surface: 292.074	Negative charged surface: 294.985	Volume: 350
Hydrophobic surface: 398.014	Hydrophilic surface: 189.046

Pharmacophoric Properties
Hydrogen bond donors: 1	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.