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MMsINC code: MMs00416694

Type: Neutral
Formula: C₁₇H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C)c1ccc(cc1)C(=O)NCC1OCCC1

InChI:

InChI=1/C17H25N3O4S/c1-19-8-10-20(11-9-19)25(22,23)16-6-4-14(5-7-16)17(21)18-13-15-3-2-12-24-15/h4-7,15H,2-3,8-13H2,1H3,(H,18,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6094 kcal/mol

Physical Properties
Molecular Weight: 367.47 g/mol	logS: -2.18632	SlogP: 0.5315	Reactive groups: 0

Topological Properties
Globularity: 0.079673	Sterimol/B1: 2.37688	Sterimol/B2: 2.45551	Sterimol/B3: 5.87672
Sterimol/B4: 7.86242	Sterimol/L: 17.2082

Surface and Volume Properties
Accessible surface: 617.665	Positive charged surface: 461.03	Negative charged surface: 156.634	Volume: 342.25
Hydrophobic surface: 506.277	Hydrophilic surface: 111.388

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00416695
ASINEX-ZINC04967817