MMsINC Database Search


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

MMsINC code: MMs03031686

Type: Ionized
Formula: C₈H₁₀N₂O₅S₂-2

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(S(=O)(=O)[O-])C)cc1

InChI:

InChI=1/C8H11N2O5S2/c1-6(17(13,14)15)10-7-2-4-8(5-3-7)16(9,11)12/h2-6,10H,1H3,(H2-,9,11,12,13,14,15)/q-1/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2703 kcal/mol

Physical Properties
Molecular Weight: 278.309 g/mol	logS: -1.73235	SlogP: -0.0387	Reactive groups: 0

Topological Properties
Globularity: 0.0924512	Sterimol/B1: 2.45831	Sterimol/B2: 3.2243	Sterimol/B3: 4.57401
Sterimol/B4: 4.66604	Sterimol/L: 13.0358

Surface and Volume Properties
Accessible surface: 440.5	Positive charged surface: 165.969	Negative charged surface: 274.531	Volume: 209.625
Hydrophobic surface: 201.805	Hydrophilic surface: 238.695

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 6	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:

Parent related molecule:

MMs03031685
PUBCHEM-ZINC03642175