MMsINC Database Search


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

MMsINC code: MMs02236437

Type: Neutral
Formula: C₁₂H₁₉NO₃S₂

SMILES:

S(S(O)(=O)=O)CCNCCCCc1ccccc1

InChI:

InChI=1/C12H19NO3S2/c14-18(15,16)17-11-10-13-9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.39472 kcal/mol

Physical Properties
Molecular Weight: 289.42 g/mol	logS: -3.02819	SlogP: 1.56917	Reactive groups: 0

Topological Properties
Globularity: 0.0466097	Sterimol/B1: 2.7485	Sterimol/B2: 3.29911	Sterimol/B3: 4.19865
Sterimol/B4: 4.61601	Sterimol/L: 17.7305

Surface and Volume Properties
Accessible surface: 548.58	Positive charged surface: 317.452	Negative charged surface: 231.128	Volume: 265.125
Hydrophobic surface: 368.304	Hydrophilic surface: 180.276

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.