MMsINC Database Search


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MMsINC code: MMs03002651

Type: Ionized
Formula: C₁₄H₁₀O₅S-2

SMILES:

S(CC(=O)[O-])c1cc2c(cc(OCC(=O)[O-])cc2)cc1

InChI:

InChI=1/C14H12O5S/c15-13(16)7-19-11-3-1-10-6-12(20-8-14(17)18)4-2-9(10)5-11/h1-6H,7-8H2,(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1248 kcal/mol

Physical Properties
Molecular Weight: 290.295 g/mol	logS: -4.84712	SlogP: -0.1895	Reactive groups: 0

Topological Properties
Globularity: 0.0244455	Sterimol/B1: 2.54902	Sterimol/B2: 2.74135	Sterimol/B3: 3.68529
Sterimol/B4: 5.80038	Sterimol/L: 17.67

Surface and Volume Properties
Accessible surface: 509.825	Positive charged surface: 212.725	Negative charged surface: 286.13	Volume: 251
Hydrophobic surface: 272.758	Hydrophilic surface: 237.067

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs03002650
PUBCHEM-ZINC03157019