MMsINC Database Search


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MMsINC code: MMs03540772

Type: Ionized
Formula: C₁₇H₁₁O₄S-

SMILES:

S(OCc1cc2c3c4c(cc2)cccc4ccc3c1)(=O)(=O)[O-]

InChI:

InChI=1/C17H12O4S/c18-22(19,20)21-10-11-8-14-6-4-12-2-1-3-13-5-7-15(9-11)17(14)16(12)13/h1-9H,10H2,(H,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.69 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -6.79021	SlogP: 3.8272	Reactive groups: 0

Topological Properties
Globularity: 0.0181868	Sterimol/B1: 3.02936	Sterimol/B2: 3.50907	Sterimol/B3: 4.63033
Sterimol/B4: 5.30663	Sterimol/L: 15.674

Surface and Volume Properties
Accessible surface: 501.424	Positive charged surface: 197.127	Negative charged surface: 271.983	Volume: 264.75
Hydrophobic surface: 363.939	Hydrophilic surface: 137.485

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03540771
PUBCHEM-ZINC06094674