MMsINC Database Search


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

MMsINC code: MMs03306408

Type: Ionized
Formula: C₁₈H₂₁N₄O₅S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2
)cc1

InChI:

InChI=1/C18H20N4O5S/c1-20-10-12-21(13-11-20)28(26,27)17-8-4-15(5-9-17)19-18(23)14-2-6-16(7-3-14)22(24)25/h2-9H,10-13H2,1H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6283 kcal/mol

Physical Properties
Molecular Weight: 405.455 g/mol	logS: -4.081	SlogP: 0.3661	Reactive groups: 0

Topological Properties
Globularity: 0.088978	Sterimol/B1: 2.23866	Sterimol/B2: 3.20728	Sterimol/B3: 4.79572
Sterimol/B4: 8.2003	Sterimol/L: 18.1864

Surface and Volume Properties
Accessible surface: 627.237	Positive charged surface: 364.463	Negative charged surface: 262.774	Volume: 361
Hydrophobic surface: 399.532	Hydrophilic surface: 227.705

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

search links for this molecule:

Parent related molecule:

MMs03306407
PUBCHEM-ZINC05557904