MMsINC Database Search


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

MMsINC code: MMs00348171

Type: Neutral
Formula: C₂₀H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccccc1)c1cc(NC(=O)CC)ccc1

InChI:

InChI=1/C20H23N3O4S/c1-2-19(24)21-17-9-6-10-18(15-17)28(26,27)23-13-11-22(12-14-23)20(25)16-7-4-3-5-8-16/h3-10,15H,2,11-14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.696 kcal/mol

Physical Properties
Molecular Weight: 401.487 g/mol	logS: -3.69298	SlogP: 2.1818	Reactive groups: 0

Topological Properties
Globularity: 0.0798791	Sterimol/B1: 3.99878	Sterimol/B2: 4.40092	Sterimol/B3: 5.41139
Sterimol/B4: 5.78193	Sterimol/L: 20.0258

Surface and Volume Properties
Accessible surface: 663.542	Positive charged surface: 409.723	Negative charged surface: 253.819	Volume: 369.625
Hydrophobic surface: 513.251	Hydrophilic surface: 150.291

Pharmacophoric Properties
Hydrogen bond donors: 1	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.