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MMsINC code: MMs00177647

Type: Neutral
Formula: C₁₇H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1C(CCC1=O)C(=O)N1CCN(CC1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H23N3O4S/c1-13-3-5-14(6-4-13)25(23,24)20-15(7-8-16(20)21)17(22)19-11-9-18(2)10-12-19/h3-6,15H,7-12H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5269 kcal/mol

Physical Properties
Molecular Weight: 365.454 g/mol	logS: -2.52383	SlogP: 0.44872	Reactive groups: 0

Topological Properties
Globularity: 0.128103	Sterimol/B1: 2.18477	Sterimol/B2: 2.93815	Sterimol/B3: 5.01871
Sterimol/B4: 9.19884	Sterimol/L: 14.4689

Surface and Volume Properties
Accessible surface: 582.208	Positive charged surface: 395.1	Negative charged surface: 187.108	Volume: 333
Hydrophobic surface: 487.648	Hydrophilic surface: 94.56

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00177648
ASINEX-ZINC00814462