MMsINC Database Search


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

MMsINC code: MMs02283141

Type: Neutral
Formula: C₁₂H₁₈O₃S

SMILES:

S(O)(=O)(=O)CCCCCCc1ccccc1

InChI:

InChI=1/C12H18O3S/c13-16(14,15)11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1626 kcal/mol

Physical Properties
Molecular Weight: 242.339 g/mol	logS: -3.18789	SlogP: 2.11157	Reactive groups: 0

Topological Properties
Globularity: 0.0482229	Sterimol/B1: 2.097	Sterimol/B2: 3.61744	Sterimol/B3: 3.61851
Sterimol/B4: 3.99422	Sterimol/L: 17.1674

Surface and Volume Properties
Accessible surface: 492.971	Positive charged surface: 291.499	Negative charged surface: 201.472	Volume: 234
Hydrophobic surface: 370.06	Hydrophilic surface: 122.911

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02283142
NCID-ZINC01641128