MMsINC Database Search


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MMsINC code: MMs00847318

Type: Neutral
Formula: C₁₁H₁₄O₄S

SMILES:

S(=O)(=O)(Cc1ccccc1C)CCC(O)=O

InChI:

InChI=1/C11H14O4S/c1-9-4-2-3-5-10(9)8-16(14,15)7-6-11(12)13/h2-5H,6-8H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5359 kcal/mol

Physical Properties
Molecular Weight: 242.295 g/mol	logS: -1.82129	SlogP: 1.65092	Reactive groups: 0

Topological Properties
Globularity: 0.0625611	Sterimol/B1: 2.23355	Sterimol/B2: 2.98122	Sterimol/B3: 3.26714
Sterimol/B4: 6.32024	Sterimol/L: 14.9897

Surface and Volume Properties
Accessible surface: 443.194	Positive charged surface: 247.392	Negative charged surface: 195.802	Volume: 217.75
Hydrophobic surface: 299.612	Hydrophilic surface: 143.582

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

MMs00847319
CHEMDIV-ZINC00260458