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MMsINC code: MMs01673236

Type: Ionized
Formula: C₂₃H₂₅N₄OS+

SMILES:

s1c2c(nc1C[NH+]1CCN(CC1)CC(=O)c1c3c([nH]c1C)cccc3)cccc2

InChI:

InChI=1/C23H24N4OS/c1-16-23(17-6-2-3-7-18(17)24-16)20(28)14-26-10-12-27(13-11-26)15-22-25-19-8-4-5-9-21(19)29-22/h2-9,24H,10-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.658 kcal/mol

Physical Properties
Molecular Weight: 405.546 g/mol	logS: -4.49814	SlogP: 2.93582	Reactive groups: 0

Topological Properties
Globularity: 0.0521721	Sterimol/B1: 2.51089	Sterimol/B2: 3.12961	Sterimol/B3: 5.27709
Sterimol/B4: 8.1108	Sterimol/L: 18.7597

Surface and Volume Properties
Accessible surface: 693.945	Positive charged surface: 434.249	Negative charged surface: 254.959	Volume: 395
Hydrophobic surface: 608.742	Hydrophilic surface: 85.203

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01673235
ENAMINE-ZINC06553608