MMsINC Database Search


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MMsINC code: MMs00304230

Type: Neutral
Formula: C₁₁H₁₂O₄S

SMILES:

s1cccc1C(=O)CCC(=O)CCC(O)=O

InChI:

InChI=1/C11H12O4S/c12-8(4-6-11(14)15)3-5-9(13)10-2-1-7-16-10/h1-2,7H,3-6H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9483 kcal/mol

Physical Properties
Molecular Weight: 240.279 g/mol	logS: -1.35133	SlogP: 2.1449	Reactive groups: 1

Topological Properties
Globularity: 0.0138123	Sterimol/B1: 2.37383	Sterimol/B2: 2.37693	Sterimol/B3: 3.67249
Sterimol/B4: 3.77812	Sterimol/L: 16.8349

Surface and Volume Properties
Accessible surface: 457.305	Positive charged surface: 246.789	Negative charged surface: 210.515	Volume: 216.125
Hydrophobic surface: 297.553	Hydrophilic surface: 159.752

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00304231
ASINEX-ZINC04112308