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MMsINC code: MMs00406151

Type: Neutral
Formula: C₁₇H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCCN1CCOCC1)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C17H27N3O4S/c1-14-4-5-16(12-15(14)2)20(25(3,22)23)13-17(21)18-6-7-19-8-10-24-11-9-19/h4-5,12H,6-11,13H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4852 kcal/mol

Physical Properties
Molecular Weight: 369.486 g/mol	logS: -2.60822	SlogP: 0.51784	Reactive groups: 0

Topological Properties
Globularity: 0.0890663	Sterimol/B1: 2.3443	Sterimol/B2: 3.15877	Sterimol/B3: 4.92855
Sterimol/B4: 9.16926	Sterimol/L: 17.5371

Surface and Volume Properties
Accessible surface: 652.434	Positive charged surface: 469.985	Negative charged surface: 182.449	Volume: 349.75
Hydrophobic surface: 542.926	Hydrophilic surface: 109.508

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

MMs00406152
ASINEX-ZINC04938039