MMsINC Database Search


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MMsINC code: MMs00392445

Type: Neutral
Formula: C₁₈H₂₄F₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC(=O)NC1CCCC1)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C18H24F3N3O3S/c19-18(20,21)14-4-3-7-16(12-14)28(26,27)24-10-8-23(9-11-24)13-17(25)22-15-5-1-2-6-15/h3-4,7,12,15H,1-2,5-6,8-11,13H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3885 kcal/mol

Physical Properties
Molecular Weight: 419.468 g/mol	logS: -3.53021	SlogP: 2.382	Reactive groups: 0

Topological Properties
Globularity: 0.0549796	Sterimol/B1: 2.29437	Sterimol/B2: 4.03539	Sterimol/B3: 5.69636
Sterimol/B4: 5.77234	Sterimol/L: 18.7565

Surface and Volume Properties
Accessible surface: 652.346	Positive charged surface: 388.996	Negative charged surface: 263.35	Volume: 361.125
Hydrophobic surface: 461.446	Hydrophilic surface: 190.9

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00392446
ASINEX-ZINC04876095