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MMsINC code: MMs00338847

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

S(CCN1CCOCC1)c1nc2c(cc1Cc1ccccc1)cc1OCOc1c2

InChI:

InChI=1/C23H24N2O3S/c1-2-4-17(5-3-1)12-19-13-18-14-21-22(28-16-27-21)15-20(18)24-23(19)29-11-8-25-6-9-26-10-7-25/h1-5,13-15H,6-12,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.368 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -5.25348	SlogP: 3.97857	Reactive groups: 0

Topological Properties
Globularity: 0.0920661	Sterimol/B1: 2.11543	Sterimol/B2: 2.36119	Sterimol/B3: 5.56886
Sterimol/B4: 12.624	Sterimol/L: 15.9255

Surface and Volume Properties
Accessible surface: 685.212	Positive charged surface: 487.932	Negative charged surface: 191.872	Volume: 388.125
Hydrophobic surface: 584.941	Hydrophilic surface: 100.271

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00338848
ASINEX-ZINC04458981