MMsINC Database Search


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

MMsINC code: MMs01734635

Type: Ionized
Formula: C₁₃H₉O₄S-

SMILES:

S(=O)(=O)(\C=C\C(=O)[O-])c1cc2c(cc1)cccc2

InChI:

InChI=1/C13H10O4S/c14-13(15)7-8-18(16,17)12-6-5-10-3-1-2-4-11(10)9-12/h1-9H,(H,14,15)/p-1/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8166 kcal/mol

Physical Properties
Molecular Weight: 261.277 g/mol	logS: -3.93231	SlogP: 0.8771	Reactive groups: 0

Topological Properties
Globularity: 0.120616	Sterimol/B1: 3.56697	Sterimol/B2: 3.77171	Sterimol/B3: 4.53927
Sterimol/B4: 4.84707	Sterimol/L: 13.4996

Surface and Volume Properties
Accessible surface: 449.889	Positive charged surface: 175.143	Negative charged surface: 264.679	Volume: 223.875
Hydrophobic surface: 278.226	Hydrophilic surface: 171.663

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01734634
IBS-ZINC00302389