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MMsINC code: MMs01177293

Type: Tautomer
Formula: C₂₃H₂₉N₃O₃S

SMILES:

S(=O)(=O)(N(Cc1n(ccc1)C)CCCN1CCOCC1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H29N3O3S/c1-24-12-5-9-21(24)19-26(14-6-13-25-15-17-29-18-16-25)30(27,28)23-11-4-8-20-7-2-3-10-22(20)23/h2-5,7-12H,6,13-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8386 kcal/mol

Physical Properties
Molecular Weight: 427.569 g/mol	logS: -3.82551	SlogP: 3.7171	Reactive groups: 0

Topological Properties
Globularity: 0.110825	Sterimol/B1: 2.27035	Sterimol/B2: 2.58568	Sterimol/B3: 5.83633
Sterimol/B4: 9.17492	Sterimol/L: 17.0165

Surface and Volume Properties
Accessible surface: 672.462	Positive charged surface: 463.762	Negative charged surface: 199.522	Volume: 409.125
Hydrophobic surface: 599.585	Hydrophilic surface: 72.877

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01177292
COMGENEX-ZINC06669097