MMsINC Database Search


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

MMsINC code: MMs02390532

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5537 kcal/mol

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

Topological Properties
Globularity: 0.189675	Sterimol/B1: 3.52474	Sterimol/B2: 3.55071	Sterimol/B3: 4.09971
Sterimol/B4: 6.03566	Sterimol/L: 12.6838

Surface and Volume Properties
Accessible surface: 435.065	Positive charged surface: 236.931	Negative charged surface: 198.134	Volume: 221.125
Hydrophobic surface: 279.385	Hydrophilic surface: 155.68

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

MMs02390533
NCID-ZINC04537078