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MMsINC code: MMs01177290

Type: Tautomer
Formula: C₂₃H₂₉N₃O₃S

SMILES:

S(=O)(=O)(N(Cc1n(ccc1)C)CCCN1CCOCC1)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6848 kcal/mol

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

Topological Properties
Globularity: 0.0851182	Sterimol/B1: 2.40614	Sterimol/B2: 4.01537	Sterimol/B3: 5.1639
Sterimol/B4: 9.50941	Sterimol/L: 18.6717

Surface and Volume Properties
Accessible surface: 680.63	Positive charged surface: 476.227	Negative charged surface: 198.725	Volume: 412.125
Hydrophobic surface: 594.058	Hydrophilic surface: 86.572

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:

MMs01177289
COMGENEX-ZINC06669095