MMsINC Database Search


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MMsINC code: MMs00016241

Type: Ionized
Formula: C₁₄H₇O₅S-

SMILES:

S(=O)(=O)([O-])c1c2c(ccc1)C(=O)c1c(cccc1)C2=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7841 kcal/mol

Physical Properties
Molecular Weight: 287.271 g/mol	logS: -4.00659	SlogP: 1.3661	Reactive groups: 0

Topological Properties
Globularity: 0.0252048	Sterimol/B1: 2.75017	Sterimol/B2: 3.0708	Sterimol/B3: 4.44298
Sterimol/B4: 4.96602	Sterimol/L: 12.4947

Surface and Volume Properties
Accessible surface: 433.168	Positive charged surface: 172.066	Negative charged surface: 261.102	Volume: 228.5
Hydrophobic surface: 274.282	Hydrophilic surface: 158.886

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00016240
ACROSORGANICS-ZINC03875554