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MMsINC code: MMs00338848

Type: Ionized
Formula: C₂₃H₂₅N₂O₃S+

SMILES:

S(CC[NH+]1CCOCC1)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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.325 kcal/mol

Physical Properties
Molecular Weight: 409.53 g/mol	logS: -5.22909	SlogP: 2.56147	Reactive groups: 0

Topological Properties
Globularity: 0.103607	Sterimol/B1: 2.24025	Sterimol/B2: 2.78096	Sterimol/B3: 5.59301
Sterimol/B4: 11.8856	Sterimol/L: 16.5463

Surface and Volume Properties
Accessible surface: 684.962	Positive charged surface: 491.893	Negative charged surface: 188.637	Volume: 393.875
Hydrophobic surface: 563.153	Hydrophilic surface: 121.809

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs00338847
ASINEX-ZINC04458981