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MMsINC code: MMs01558152

Type: Neutral
Formula: C₁₈H₂₉N₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(OCC(=O)NCCN(CC)CC)cc1

InChI:

InChI=1/C18H29N3O5S/c1-3-20(4-2)10-9-19-18(22)15-26-16-5-7-17(8-6-16)27(23,24)21-11-13-25-14-12-21/h5-8H,3-4,9-15H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2577 kcal/mol

Physical Properties
Molecular Weight: 399.512 g/mol	logS: -2.36518	SlogP: 0.5443	Reactive groups: 0

Topological Properties
Globularity: 0.0371046	Sterimol/B1: 2.29482	Sterimol/B2: 2.88976	Sterimol/B3: 5.01953
Sterimol/B4: 6.10696	Sterimol/L: 21.4282

Surface and Volume Properties
Accessible surface: 706.572	Positive charged surface: 507.554	Negative charged surface: 199.017	Volume: 375.875
Hydrophobic surface: 533.319	Hydrophilic surface: 173.253

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs01558153
ENAMINE-ZINC04863455