MMsINC Database Search


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MMsINC code: MMs00276151

Type: Neutral
Formula: C₁₆H₁₄O₄S₂

SMILES:

S(CCSc1ccccc1C(O)=O)c1ccccc1C(O)=O

InChI:

InChI=1/C16H14O4S2/c17-15(18)11-5-1-3-7-13(11)21-9-10-22-14-8-4-2-6-12(14)16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9106 kcal/mol

Physical Properties
Molecular Weight: 334.416 g/mol	logS: -5.16082	SlogP: 3.9674	Reactive groups: 0

Topological Properties
Globularity: 0.00438385	Sterimol/B1: 2.37435	Sterimol/B2: 2.37763	Sterimol/B3: 3.13652
Sterimol/B4: 6.48391	Sterimol/L: 16.5898

Surface and Volume Properties
Accessible surface: 563.992	Positive charged surface: 304.668	Negative charged surface: 259.324	Volume: 294.5
Hydrophobic surface: 340.604	Hydrophilic surface: 223.388

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00276152
ASINEX-ZINC02675142