MMsINC Database Search


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MMsINC code: MMs02123331

Type: Ionized
Formula: C₁₄H₁₁O₃S-

SMILES:

s1c(ccc1CC)C(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H12O3S/c1-2-9-7-8-12(18-9)13(15)10-5-3-4-6-11(10)14(16)17/h3-8H,2H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5474 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -4.00937	SlogP: 1.90497	Reactive groups: 0

Topological Properties
Globularity: 0.174963	Sterimol/B1: 2.15148	Sterimol/B2: 3.6657	Sterimol/B3: 5.34425
Sterimol/B4: 6.09666	Sterimol/L: 12.8992

Surface and Volume Properties
Accessible surface: 466.932	Positive charged surface: 233.739	Negative charged surface: 233.193	Volume: 239.5
Hydrophobic surface: 343.951	Hydrophilic surface: 122.981

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

search links for this molecule:

Parent related molecule:

MMs02123330
KEYORGANICS-ZINC04105600