MMsINC Database Search


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

MMsINC code: MMs00404517

Type: Neutral
Formula: C₁₂H₁₈ClN₃O₄S

SMILES:

Clc1ccc(S(=O)(=O)NCCN(CC)CC)cc1[N+](=O)[O-]

InChI:

InChI=1/C12H18ClN3O4S/c1-3-15(4-2)8-7-14-21(19,20)10-5-6-11(13)12(9-10)16(17)18/h5-6,9,14H,3-4,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3925 kcal/mol

Physical Properties
Molecular Weight: 335.812 g/mol	logS: -3.29969	SlogP: 1.8683	Reactive groups: 0

Topological Properties
Globularity: 0.0996854	Sterimol/B1: 3.18897	Sterimol/B2: 4.35404	Sterimol/B3: 4.45909
Sterimol/B4: 5.94969	Sterimol/L: 15.042

Surface and Volume Properties
Accessible surface: 550.634	Positive charged surface: 278.632	Negative charged surface: 272.002	Volume: 283.125
Hydrophobic surface: 350.389	Hydrophilic surface: 200.245

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs00404518
ASINEX-ZINC04917915