MMsINC Database Search


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MMsINC code: MMs01615459

Type: Neutral
Formula: C₁₅H₁₂O₅S

SMILES:

S(=O)(C(C(O)=O)c1ccccc1)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C15H12O5S/c16-14(17)11-6-8-12(9-7-11)21(20)13(15(18)19)10-4-2-1-3-5-10/h1-9,13H,(H,16,17)(H,18,19)/t13-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0103 kcal/mol

Physical Properties
Molecular Weight: 304.322 g/mol	logS: -3.40819	SlogP: 2.4138	Reactive groups: 0

Topological Properties
Globularity: 0.051488	Sterimol/B1: 3.35598	Sterimol/B2: 3.8156	Sterimol/B3: 4.05782
Sterimol/B4: 4.12766	Sterimol/L: 16.3094

Surface and Volume Properties
Accessible surface: 502.885	Positive charged surface: 268.393	Negative charged surface: 234.492	Volume: 262.75
Hydrophobic surface: 300.437	Hydrophilic surface: 202.448

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01615460
ENAMINE-ZINC05447367