MMsINC Database Search


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MMsINC code: MMs02406974

Type: Ionized
Formula: C₁₄H₇O₅S-

SMILES:

S1c2c(Oc3c1cccc3C(O)=O)c(ccc2)C(=O)[O-]

InChI:

InChI=1/C14H8O5S/c15-13(16)7-3-1-5-9-11(7)19-12-8(14(17)18)4-2-6-10(12)20-9/h1-6H,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5541 kcal/mol

Physical Properties
Molecular Weight: 287.271 g/mol	logS: -4.38263	SlogP: 2.0052	Reactive groups: 0

Topological Properties
Globularity: 0.0220028	Sterimol/B1: 2.32392	Sterimol/B2: 3.07433	Sterimol/B3: 3.65503
Sterimol/B4: 5.95073	Sterimol/L: 12.2781

Surface and Volume Properties
Accessible surface: 430.685	Positive charged surface: 180.846	Negative charged surface: 249.838	Volume: 234.75
Hydrophobic surface: 256.919	Hydrophilic surface: 173.766

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02406973
NCID-ZINC04798616