MMsINC Database Search


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MMsINC code: MMs02307225

Type: Ionized
Formula: C₁₅H₁₃O₄S-

SMILES:

s1cccc1CC(C(=O)[O-])C(OCc1ccccc1)=O

InChI:

InChI=1/C15H14O4S/c16-14(17)13(9-12-7-4-8-20-12)15(18)19-10-11-5-2-1-3-6-11/h1-8,13H,9-10H2,(H,16,17)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6375 kcal/mol

Physical Properties
Molecular Weight: 289.331 g/mol	logS: -3.41542	SlogP: 1.66647	Reactive groups: 0

Topological Properties
Globularity: 0.0535224	Sterimol/B1: 3.12648	Sterimol/B2: 3.13879	Sterimol/B3: 4.20991
Sterimol/B4: 5.15632	Sterimol/L: 16.3693

Surface and Volume Properties
Accessible surface: 521.334	Positive charged surface: 243.379	Negative charged surface: 277.955	Volume: 265.125
Hydrophobic surface: 419.132	Hydrophilic surface: 102.202

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

search links for this molecule:

Parent related molecule:

MMs02307224
NCID-ZINC01671231