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MMsINC code: MMs00408597

Type: Neutral
Formula: C₁₉H₂₉N₃O₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C)c(OCC(=O)NCCN2CCOCC2)cc1

InChI:

InChI=1/C19H29N3O6S/c1-16-14-17(29(24,25)22-8-12-27-13-9-22)2-3-18(16)28-15-19(23)20-4-5-21-6-10-26-11-7-21/h2-3,14H,4-13,15H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.09 kcal/mol

Physical Properties
Molecular Weight: 427.522 g/mol	logS: -2.16271	SlogP: -0.15688	Reactive groups: 0

Topological Properties
Globularity: 0.0243815	Sterimol/B1: 2.18135	Sterimol/B2: 3.14048	Sterimol/B3: 4.65231
Sterimol/B4: 8.15828	Sterimol/L: 22.0724

Surface and Volume Properties
Accessible surface: 722.414	Positive charged surface: 555.173	Negative charged surface: 167.241	Volume: 389.625
Hydrophobic surface: 586.008	Hydrophilic surface: 136.406

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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: 0

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Ions/Tautomers related molecules

MMs00408598
ASINEX-ZINC04944022