MMsINC Database Search


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

MMsINC code: MMs01620622

Type: Ionized
Formula: C₁₅H₁₂N₂O₆S₂-2

SMILES:

S(=O)(=O)(Nc1cc(S(=O)([O-])=[NH])ccc1)c1ccc(cc1)\C=C\C(=O)[O
-]

InChI:

InChI=1/C15H14N2O6S2/c16-24(20,21)14-3-1-2-12(10-14)17-25(22,23)13-7-4-11(5-8-13)6-9-15(18)19/h1-10,17H,(H3,16,18,19,20,21)/p-2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1587 kcal/mol

Physical Properties
Molecular Weight: 380.401 g/mol	logS: -4.03339	SlogP: 0.2221	Reactive groups: 0

Topological Properties
Globularity: 0.194954	Sterimol/B1: 2.56121	Sterimol/B2: 4.79152	Sterimol/B3: 6.10364
Sterimol/B4: 6.33762	Sterimol/L: 15.0009

Surface and Volume Properties
Accessible surface: 577.09	Positive charged surface: 220.926	Negative charged surface: 356.165	Volume: 305.125
Hydrophobic surface: 282.366	Hydrophilic surface: 294.724

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 5	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:

MMs01620621
ENAMINE-ZINC05533904