MMsINC Database Search


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

MMsINC code: MMs00933208

Type: Ionized
Formula: C₁₄H₈NO₅S₂-

SMILES:

S1C=2NC(SC=2C2C(C1C(=O)[O-])C(Oc1c2cccc1)=O)=O

InChI:

InChI=1/C14H9NO5S2/c16-12(17)10-8-7(9-11(21-10)15-14(19)22-9)5-3-1-2-4-6(5)20-13(8)18/h1-4,7-8,10H,(H,15,19)(H,16,17)/p-1/t7-,8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8941 kcal/mol

Physical Properties
Molecular Weight: 334.352 g/mol	logS: -4.82112	SlogP: 0.7962	Reactive groups: 0

Topological Properties
Globularity: 0.0913404	Sterimol/B1: 2.8766	Sterimol/B2: 3.87161	Sterimol/B3: 4.41006
Sterimol/B4: 6.96611	Sterimol/L: 11.876

Surface and Volume Properties
Accessible surface: 470.215	Positive charged surface: 186.865	Negative charged surface: 283.35	Volume: 259.125
Hydrophobic surface: 182.299	Hydrophilic surface: 287.916

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs00933207
CHEMDIV-ZINC04294086