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MMsINC code: MMs01603520

Type: Neutral
Formula: C₂₀H₂₅N₄O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cn1c2c(nc1)cccc2)c1ccc(OCC)cc1

InChI:

InChI=1/C20H24N4O3S/c1-2-27-17-7-9-18(10-8-17)28(25,26)24-13-11-22(12-14-24)16-23-15-21-19-5-3-4-6-20(19)23/h3-10,15H,2,11-14,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6804 kcal/mol

Physical Properties
Molecular Weight: 401.511 g/mol	logS: -3.51192	SlogP: 1.2483	Reactive groups: 0

Topological Properties
Globularity: 0.175871	Sterimol/B1: 2.31355	Sterimol/B2: 3.46135	Sterimol/B3: 5.50306
Sterimol/B4: 9.70112	Sterimol/L: 15.2602

Surface and Volume Properties
Accessible surface: 636.198	Positive charged surface: 423.834	Negative charged surface: 212.363	Volume: 378.875
Hydrophobic surface: 498.807	Hydrophilic surface: 137.391

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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Ions/Tautomers related molecules

MMs01603521
ENAMINE-ZINC05262179