MMsINC Database Search


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

MMsINC code: MMs00011059

Type: Ionized
Formula: C₁₄H₁₁O₆S-

SMILES:

S(=O)(=O)([O-])c1cc(C(=O)c2ccccc2)c(O)cc1OC

InChI:

InChI=1/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8107 kcal/mol

Physical Properties
Molecular Weight: 307.302 g/mol	logS: -3.26771	SlogP: 1.5359	Reactive groups: 0

Topological Properties
Globularity: 0.0829611	Sterimol/B1: 2.79478	Sterimol/B2: 4.6202	Sterimol/B3: 4.78916
Sterimol/B4: 5.30557	Sterimol/L: 14.1147

Surface and Volume Properties
Accessible surface: 484.241	Positive charged surface: 236.638	Negative charged surface: 247.602	Volume: 254.25
Hydrophobic surface: 315.167	Hydrophilic surface: 169.074

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs00011058
ACROSORGANICS-ZINC01690324