MMsINC Database Search


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

MMsINC code: MMs02212910

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₄S

SMILES:

Clc1cc(S(=O)(=O)c2ccccc2[N+](=O)[O-])c(NC)cc1

InChI:

InChI=1/C13H11ClN2O4S/c1-15-10-7-6-9(14)8-13(10)21(19,20)12-5-3-2-4-11(12)16(17)18/h2-8,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1507 kcal/mol

Physical Properties
Molecular Weight: 326.76 g/mol	logS: -4.67041	SlogP: 3.1227	Reactive groups: 0

Topological Properties
Globularity: 0.169363	Sterimol/B1: 2.28488	Sterimol/B2: 2.95646	Sterimol/B3: 4.63895
Sterimol/B4: 8.33312	Sterimol/L: 12.0406

Surface and Volume Properties
Accessible surface: 481.149	Positive charged surface: 208.638	Negative charged surface: 272.511	Volume: 260.375
Hydrophobic surface: 374.197	Hydrophilic surface: 106.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.