MMsINC Database Search


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

MMsINC code: MMs00826687

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S(CC(N)C(OCC)=O)C1CC(=O)N(CCc2ccccc2)C1=O

InChI:

InChI=1/C17H22N2O4S/c1-2-23-17(22)13(18)11-24-14-10-15(20)19(16(14)21)9-8-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11,18H2,1H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3224 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -3.32318	SlogP: 0.98017	Reactive groups: 0

Topological Properties
Globularity: 0.0577566	Sterimol/B1: 2.32758	Sterimol/B2: 4.34179	Sterimol/B3: 5.85546
Sterimol/B4: 6.97568	Sterimol/L: 18.8895

Surface and Volume Properties
Accessible surface: 636.645	Positive charged surface: 404.579	Negative charged surface: 232.066	Volume: 330.5
Hydrophobic surface: 439.035	Hydrophilic surface: 197.61

Pharmacophoric Properties
Hydrogen bond donors: 1	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.