MMsINC Database Search


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MMsINC code: MMs02149780

Type: Neutral
Formula: C₁₇H₁₉F₃N₄O₂S

SMILES:

S(=O)(=O)(N1CCCN(CC1)c1nc(ccn1)C(F)(F)F)c1ccc(cc1)C

InChI:

InChI=1/C17H19F3N4O2S/c1-13-3-5-14(6-4-13)27(25,26)24-10-2-9-23(11-12-24)16-21-8-7-15(22-16)17(18,19)20/h3-8H,2,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.17 kcal/mol

Physical Properties
Molecular Weight: 400.425 g/mol	logS: -4.55879	SlogP: 3.01632	Reactive groups: 0

Topological Properties
Globularity: 0.285684	Sterimol/B1: 2.29758	Sterimol/B2: 3.8296	Sterimol/B3: 4.67484
Sterimol/B4: 9.6615	Sterimol/L: 13.2252

Surface and Volume Properties
Accessible surface: 561.996	Positive charged surface: 329.494	Negative charged surface: 232.502	Volume: 331.375
Hydrophobic surface: 391.733	Hydrophilic surface: 170.263

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.