MMsINC Database Search


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

MMsINC code: MMs02190858

Type: Neutral
Formula: C₁₁H₁₄O₄S

SMILES:

S(=O)(=O)(CCC(OC)=O)c1ccc(cc1)C

InChI:

InChI=1/C11H14O4S/c1-9-3-5-10(6-4-9)16(13,14)8-7-11(12)15-2/h3-6H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2291 kcal/mol

Physical Properties
Molecular Weight: 242.295 g/mol	logS: -2.28958	SlogP: 1.33182	Reactive groups: 1

Topological Properties
Globularity: 0.076919	Sterimol/B1: 2.11045	Sterimol/B2: 3.61636	Sterimol/B3: 3.62216
Sterimol/B4: 5.27262	Sterimol/L: 16.0055

Surface and Volume Properties
Accessible surface: 463.539	Positive charged surface: 280.127	Negative charged surface: 183.412	Volume: 222.625
Hydrophobic surface: 361.783	Hydrophilic surface: 101.756

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.