MMsINC Database Search


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

MMsINC code: MMs02285503

Type: Neutral
Formula: C₁₃H₁₀Cl₂N₂O₄S

SMILES:

Clc1cccc(Cl)c1N(S(=O)(=O)c1ccccc1[N+](=O)[O-])C

InChI:

InChI=1/C13H10Cl2N2O4S/c1-16(13-9(14)5-4-6-10(13)15)22(20,21)12-8-3-2-7-11(12)17(18)19/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.545 kcal/mol

Physical Properties
Molecular Weight: 361.205 g/mol	logS: -5.38111	SlogP: 3.7267	Reactive groups: 0

Topological Properties
Globularity: 0.2309	Sterimol/B1: 2.14786	Sterimol/B2: 4.08063	Sterimol/B3: 5.06783
Sterimol/B4: 6.08142	Sterimol/L: 12.545

Surface and Volume Properties
Accessible surface: 485.748	Positive charged surface: 194.526	Negative charged surface: 291.221	Volume: 275.125
Hydrophobic surface: 385.188	Hydrophilic surface: 100.56

Pharmacophoric Properties
Hydrogen bond donors: 0	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.