MMsINC Database Search


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

MMsINC code: MMs02066970

Type: Ionized
Formula: C₂₁H₂₆N₃O₄S+

SMILES:

S(=O)(=O)(N(CC(=O)c1ccccc1)C(=O)N1CC[NH+](CC1)C)c1ccc(cc1)C

InChI:

InChI=1/C21H25N3O4S/c1-17-8-10-19(11-9-17)29(27,28)24(16-20(25)18-6-4-3-5-7-18)21(26)23-14-12-22(2)13-15-23/h3-11H,12-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9099 kcal/mol

Physical Properties
Molecular Weight: 416.522 g/mol	logS: -4.03481	SlogP: 0.81892	Reactive groups: 0

Topological Properties
Globularity: 0.114998	Sterimol/B1: 2.54924	Sterimol/B2: 2.67419	Sterimol/B3: 6.0769
Sterimol/B4: 10.6053	Sterimol/L: 16.3504

Surface and Volume Properties
Accessible surface: 670.785	Positive charged surface: 441.397	Negative charged surface: 229.387	Volume: 397.125
Hydrophobic surface: 546.254	Hydrophilic surface: 124.531

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

search links for this molecule:

Parent related molecule:

MMs02066969
IFLAB-ZINC04855298