MMsINC Database Search


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MMsINC code: MMs01724817

Type: Ionized
Formula: C₁₄H₁₁O₃S-

SMILES:

s1c(ccc1C(C(=O)[O-])C)C(=O)c1ccccc1

InChI:

InChI=1/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1199 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -3.91037	SlogP: 1.8325	Reactive groups: 0

Topological Properties
Globularity: 0.106004	Sterimol/B1: 2.08149	Sterimol/B2: 2.63673	Sterimol/B3: 4.60043
Sterimol/B4: 6.52883	Sterimol/L: 13.0392

Surface and Volume Properties
Accessible surface: 473.228	Positive charged surface: 227.635	Negative charged surface: 245.593	Volume: 238
Hydrophobic surface: 340.778	Hydrophilic surface: 132.45

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01724816
FDA-ZINC00000767