MMsINC Database Search


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MMsINC code: MMs02144238

Type: Neutral
Formula: C₁₅H₁₂O₄S

SMILES:

S(C(C(O)=O)c1ccccc1)c1ccccc1C(O)=O

InChI:

InChI=1/C15H12O4S/c16-14(17)11-8-4-5-9-12(11)20-13(15(18)19)10-6-2-1-3-7-10/h1-9,13H,(H,16,17)(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9627 kcal/mol

Physical Properties
Molecular Weight: 288.323 g/mol	logS: -4.13942	SlogP: 3.3983	Reactive groups: 0

Topological Properties
Globularity: 0.112552	Sterimol/B1: 3.03892	Sterimol/B2: 4.63388	Sterimol/B3: 5.15952
Sterimol/B4: 5.2451	Sterimol/L: 14.1245

Surface and Volume Properties
Accessible surface: 483.998	Positive charged surface: 261.04	Negative charged surface: 222.958	Volume: 255.875
Hydrophobic surface: 308.962	Hydrophilic surface: 175.036

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02144239
MAYBRIDGE-ZINC00161479