MMsINC Database Search


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

MMsINC code: MMs01664347

Type: Ionized
Formula: C₁₄H₂₂N₃O₄S+

SMILES:

S(=O)(=O)(C)c1cc([N+](=O)[O-])c(NCC2[NH+](CCC2)CC)cc1

InChI:

InChI=1/C14H21N3O4S/c1-3-16-8-4-5-11(16)10-15-13-7-6-12(22(2,20)21)9-14(13)17(18)19/h6-7,9,11,15H,3-5,8,10H2,1-2H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3422 kcal/mol

Physical Properties
Molecular Weight: 328.413 g/mol	logS: -2.86535	SlogP: 0.4774	Reactive groups: 0

Topological Properties
Globularity: 0.0562374	Sterimol/B1: 2.16156	Sterimol/B2: 2.79174	Sterimol/B3: 4.24109
Sterimol/B4: 7.50872	Sterimol/L: 16.2102

Surface and Volume Properties
Accessible surface: 571.633	Positive charged surface: 341.939	Negative charged surface: 229.693	Volume: 300.625
Hydrophobic surface: 388.657	Hydrophilic surface: 182.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01664346
ENAMINE-ZINC06507352