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PUBCHEM-ZINC03049723

MMsINC code: MMs02986146

Type: Ionized
Formula: C₂₁H₂₄N₃O₂S+

SMILES:

S\1c2c(NC(=O)/C/1=C\C(=O)NCCC[NH+](Cc1ccccc1)C)cccc2

InChI:

InChI=1/C21H23N3O2S/c1-24(15-16-8-3-2-4-9-16)13-7-12-22-20(25)14-19-21(26)23-17-10-5-6-11-18(17)27-19/h2-6,8-11,14H,7,12-13,15H2,1H3,(H,22,25)(H,23,26)/p+1/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4633 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.508 g/mol	logS: -4.74861	SlogP: 2.1023	Reactive groups: 0

Topological Properties
Globularity: 0.0382015	Sterimol/B1: 2.12696	Sterimol/B2: 3.32504	Sterimol/B3: 4.69076
Sterimol/B4: 5.49843	Sterimol/L: 22.4358

Surface and Volume Properties
Accessible surface: 689.43	Positive charged surface: 440.448	Negative charged surface: 248.982	Volume: 377.625
Hydrophobic surface: 519.792	Hydrophilic surface: 169.638

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02986145
PUBCHEM-ZINC03049723