MMsINC Database Search


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

MMsINC code: MMs02349176

Type: Neutral
Formula: C₁₆H₂₄O₄S

SMILES:

S(OC1CCCCCC1c1ccc(OCC)cc1)(=O)(=O)C

InChI:

InChI=1/C16H24O4S/c1-3-19-14-11-9-13(10-12-14)15-7-5-4-6-8-16(15)20-21(2,17)18/h9-12,15-16H,3-8H2,1-2H3/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2886 kcal/mol

Physical Properties
Molecular Weight: 312.43 g/mol	logS: -3.82238	SlogP: 3.4778	Reactive groups: 0

Topological Properties
Globularity: 0.113486	Sterimol/B1: 3.56988	Sterimol/B2: 3.70385	Sterimol/B3: 3.81409
Sterimol/B4: 5.57148	Sterimol/L: 15.2131

Surface and Volume Properties
Accessible surface: 528.858	Positive charged surface: 336.769	Negative charged surface: 192.089	Volume: 295
Hydrophobic surface: 428.424	Hydrophilic surface: 100.434

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.