MMsINC Database Search


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

MMsINC code: MMs02868873

Type: Neutral
Formula: C₁₆H₁₃NO₆S₂

SMILES:

S(=O)(=O)(Nc1c2c(cccc2)c(S(O)(=O)=O)cc1O)c1ccccc1

InChI:

InChI=1/C16H13NO6S2/c18-14-10-15(25(21,22)23)12-8-4-5-9-13(12)16(14)17-24(19,20)11-6-2-1-3-7-11/h1-10,17-18H,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5656 kcal/mol

Physical Properties
Molecular Weight: 379.413 g/mol	logS: -4.61272	SlogP: 2.0272	Reactive groups: 0

Topological Properties
Globularity: 0.297357	Sterimol/B1: 2.8236	Sterimol/B2: 4.50688	Sterimol/B3: 6.03616
Sterimol/B4: 6.20938	Sterimol/L: 13.3091

Surface and Volume Properties
Accessible surface: 534.545	Positive charged surface: 251.795	Negative charged surface: 277.133	Volume: 301.25
Hydrophobic surface: 314.957	Hydrophilic surface: 219.588

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs02868874
PUBCHEM-ZINC02068904