MMsINC Database Search


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

MMsINC code: MMs00185764

Type: Neutral
Formula: C₁₇H₁₈N₂O₆S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(Oc1ccc([N+](=O)[O-])cc1)=O

InChI:

InChI=1/C17H18N2O6S/c1-3-18(4-2)26(23,24)16-7-5-6-13(12-16)17(20)25-15-10-8-14(9-11-15)19(21)22/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4054 kcal/mol

Physical Properties
Molecular Weight: 378.405 g/mol	logS: -4.85715	SlogP: 2.8445	Reactive groups: 0

Topological Properties
Globularity: 0.0453468	Sterimol/B1: 2.4584	Sterimol/B2: 2.52597	Sterimol/B3: 4.98642
Sterimol/B4: 7.46337	Sterimol/L: 19.1278

Surface and Volume Properties
Accessible surface: 606.442	Positive charged surface: 299.832	Negative charged surface: 306.61	Volume: 331.125
Hydrophobic surface: 400.841	Hydrophilic surface: 205.601

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.