MMsINC Database Search


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MMsINC code: MMs01599861

Type: Ionized
Formula: C₁₄H₇O₆S-

SMILES:

S(=O)(=O)([O-])c1cc2c(cc1O)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C14H8O6S/c15-11-5-9-10(6-12(11)21(18,19)20)14(17)8-4-2-1-3-7(8)13(9)16/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)=44.1277 kcal/mol

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

Topological Properties
Globularity: 0.00992346	Sterimol/B1: 3.0497	Sterimol/B2: 3.05044	Sterimol/B3: 4.02144
Sterimol/B4: 4.78455	Sterimol/L: 14.2191

Surface and Volume Properties
Accessible surface: 449.203	Positive charged surface: 175.06	Negative charged surface: 274.143	Volume: 233.625
Hydrophobic surface: 238.662	Hydrophilic surface: 210.541

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:

MMs01599860
ENAMINE-ZINC05214497