MMsINC Database Search


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

MMsINC code: MMs00966565

Type: Neutral
Formula: C₁₅H₂₂N₂O₅S

SMILES:

S(=O)(=O)(CCC(NC(=O)C)C(=O)Nc1cc(ccc1OC)C)C

InChI:

InChI=1/C15H22N2O5S/c1-10-5-6-14(22-3)13(9-10)17-15(19)12(16-11(2)18)7-8-23(4,20)21/h5-6,9,12H,7-8H2,1-4H3,(H,16,18)(H,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.601 kcal/mol

Physical Properties
Molecular Weight: 342.416 g/mol	logS: -2.60414	SlogP: 0.88152	Reactive groups: 0

Topological Properties
Globularity: 0.0487819	Sterimol/B1: 3.5773	Sterimol/B2: 3.69803	Sterimol/B3: 3.71211
Sterimol/B4: 8.55337	Sterimol/L: 15.5333

Surface and Volume Properties
Accessible surface: 604.376	Positive charged surface: 391.801	Negative charged surface: 212.575	Volume: 311.375
Hydrophobic surface: 469.278	Hydrophilic surface: 135.098

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.