MMsINC Database Search


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MMsINC code: MMs02307224

Type: Neutral
Formula: C₁₅H₁₄O₄S

SMILES:

s1cccc1CC(C(OCc1ccccc1)=O)C(O)=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)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3938 kcal/mol

Physical Properties
Molecular Weight: 290.339 g/mol	logS: -3.15497	SlogP: 3.00117	Reactive groups: 0

Topological Properties
Globularity: 0.0735968	Sterimol/B1: 2.39421	Sterimol/B2: 3.87893	Sterimol/B3: 4.01363
Sterimol/B4: 4.84738	Sterimol/L: 16.4233

Surface and Volume Properties
Accessible surface: 521.5	Positive charged surface: 284.61	Negative charged surface: 236.89	Volume: 266.625
Hydrophobic surface: 417.33	Hydrophilic surface: 104.17

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02307225
NCID-ZINC01671231