MMsINC Database Search


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MMsINC code: MMs02589571

Type: Ionized
Formula: C₁₉H₁₁O₆S-

SMILES:

S(Oc1cc2c3c(oc2cc1)cccc3)(=O)(=O)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C19H12O6S/c20-19(21)12-4-3-5-14(10-12)26(22,23)25-13-8-9-18-16(11-13)15-6-1-2-7-17(15)24-18/h1-11H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5956 kcal/mol

Physical Properties
Molecular Weight: 367.357 g/mol	logS: -7.00407	SlogP: 2.7172	Reactive groups: 0

Topological Properties
Globularity: 0.101982	Sterimol/B1: 3.56373	Sterimol/B2: 4.84173	Sterimol/B3: 4.97057
Sterimol/B4: 5.74549	Sterimol/L: 15.7022

Surface and Volume Properties
Accessible surface: 565.549	Positive charged surface: 242.209	Negative charged surface: 311.615	Volume: 310
Hydrophobic surface: 390.439	Hydrophilic surface: 175.11

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02589570
OTAVA-ZINC05234094