MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02269928

Type: Neutral
Formula: C₁₂H₁₄O₄S

SMILES:

S1(=O)(=O)CC(CC1)C(C(O)=O)c1ccccc1

InChI:

InChI=1/C12H14O4S/c13-12(14)11(9-4-2-1-3-5-9)10-6-7-17(15,16)8-10/h1-5,10-11H,6-8H2,(H,13,14)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9501 kcal/mol

Physical Properties
Molecular Weight: 254.306 g/mol	logS: -1.82842	SlogP: 1.2895	Reactive groups: 0

Topological Properties
Globularity: 0.184417	Sterimol/B1: 3.48934	Sterimol/B2: 4.0245	Sterimol/B3: 4.10436
Sterimol/B4: 5.90161	Sterimol/L: 12.2857

Surface and Volume Properties
Accessible surface: 435.417	Positive charged surface: 237.407	Negative charged surface: 198.01	Volume: 222.625
Hydrophobic surface: 280.077	Hydrophilic surface: 155.34

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02269929
NCID-ZINC01622116