MMsINC Database Search


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

MMsINC code: MMs02058495

Type: Neutral
Formula: C₁₇H₁₄N₂O₆S₂

SMILES:

s1cccc1S(=O)(=O)C(CNC(=O)c1ccc([N+](=O)[O-])cc1)c1occc1

InChI:

InChI=1/C17H14N2O6S2/c20-17(12-5-7-13(8-6-12)19(21)22)18-11-15(14-3-1-9-25-14)27(23,24)16-4-2-10-26-16/h1-10,15H,11H2,(H,18,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8577 kcal/mol

Physical Properties
Molecular Weight: 406.439 g/mol	logS: -5.74075	SlogP: 3.2898	Reactive groups: 0

Topological Properties
Globularity: 0.0400701	Sterimol/B1: 2.38663	Sterimol/B2: 2.97499	Sterimol/B3: 4.79124
Sterimol/B4: 7.73004	Sterimol/L: 17.559

Surface and Volume Properties
Accessible surface: 608.714	Positive charged surface: 247.582	Negative charged surface: 361.132	Volume: 331.375
Hydrophobic surface: 440.288	Hydrophilic surface: 168.426

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

Ions/Tautomers related molecules: no related molecules available.