MMsINC Database Search


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MMsINC code: MMs03539988

Type: Ionized
Formula: C₁₄H₇O₆S-

SMILES:

S(=O)(=O)([O-])c1c2c(ccc1)C(=O)c1c(cccc1O)C2=O

InChI:

InChI=1/C14H8O6S/c15-9-5-1-3-7-11(9)13(16)8-4-2-6-10(21(18,19)20)12(8)14(7)17/h1-6,15H,(H,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7216 kcal/mol

Physical Properties
Molecular Weight: 303.27 g/mol	logS: -3.64464	SlogP: 1.0717	Reactive groups: 0

Topological Properties
Globularity: 0.0217061	Sterimol/B1: 2.93775	Sterimol/B2: 2.93897	Sterimol/B3: 3.13679
Sterimol/B4: 6.15966	Sterimol/L: 12.7388

Surface and Volume Properties
Accessible surface: 443.379	Positive charged surface: 180.032	Negative charged surface: 263.347	Volume: 233.875
Hydrophobic surface: 255.865	Hydrophilic surface: 187.514

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03539987
PUBCHEM-ZINC06093816