MMsINC Database Search


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

MMsINC code: MMs02769963

Type: Ionized
Formula: C₉H₁₁N₂O₆S₂-

SMILES:

S(=O)(=O)(Nc1cc(cc(NS(=O)(=O)C)c1)C(=O)[O-])C

InChI:

InChI=1/C9H12N2O6S2/c1-18(14,15)10-7-3-6(9(12)13)4-8(5-7)11-19(2,16)17/h3-5,10-11H,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.68108 kcal/mol

Physical Properties
Molecular Weight: 307.327 g/mol	logS: -1.29069	SlogP: -1.2069	Reactive groups: 0

Topological Properties
Globularity: 0.130974	Sterimol/B1: 1.969	Sterimol/B2: 2.68082	Sterimol/B3: 4.22604
Sterimol/B4: 6.80303	Sterimol/L: 12.5824

Surface and Volume Properties
Accessible surface: 471.824	Positive charged surface: 195.538	Negative charged surface: 276.286	Volume: 233.125
Hydrophobic surface: 193.294	Hydrophilic surface: 278.53

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	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:

Parent related molecule:

MMs02769962
PUBCHEM-ZINC01099795