MMsINC Database Search


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

MMsINC code: MMs00341733

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)N)c1cc(C)c(OCC)cc1

InChI:

InChI=1/C15H22N2O4S/c1-3-21-14-7-6-13(9-11(14)2)22(19,20)17-8-4-5-12(10-17)15(16)18/h6-7,9,12H,3-5,8,10H2,1-2H3,(H2,16,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3037 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -2.42392	SlogP: 1.27972	Reactive groups: 0

Topological Properties
Globularity: 0.151346	Sterimol/B1: 3.37525	Sterimol/B2: 3.63956	Sterimol/B3: 5.42449
Sterimol/B4: 6.67955	Sterimol/L: 14.0332

Surface and Volume Properties
Accessible surface: 556.995	Positive charged surface: 371.489	Negative charged surface: 185.506	Volume: 300.125
Hydrophobic surface: 375.988	Hydrophilic surface: 181.007

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.