MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01900553

Type: Ionized
Formula: C₂₂H₂₄N₃O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C\C=C\c1ccccc1)c1c2ncccc2ccc1

InChI:

InChI=1/C22H23N3O2S/c26-28(27,21-12-4-10-20-11-5-13-23-22(20)21)25-17-15-24(16-18-25)14-6-9-19-7-2-1-3-8-19/h1-13H,14-18H2/p+1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7155 kcal/mol

Physical Properties
Molecular Weight: 394.519 g/mol	logS: -4.18304	SlogP: 1.8374	Reactive groups: 0

Topological Properties
Globularity: 0.158236	Sterimol/B1: 2.90295	Sterimol/B2: 4.44845	Sterimol/B3: 5.48041
Sterimol/B4: 7.3413	Sterimol/L: 16.4269

Surface and Volume Properties
Accessible surface: 663.311	Positive charged surface: 414.145	Negative charged surface: 244.318	Volume: 383.25
Hydrophobic surface: 565.587	Hydrophilic surface: 97.724

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01900552
IBS-ZINC04837536