MMsINC Database Search


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

MMsINC code: MMs00505946

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)NC(C)(C)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H23N3O4S/c1-13(23)20-14-9-11-15(12-10-14)27(25,26)22-17-8-6-5-7-16(17)18(24)21-19(2,3)4/h5-12,22H,1-4H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4579 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -4.38393	SlogP: 2.9741	Reactive groups: 0

Topological Properties
Globularity: 0.167878	Sterimol/B1: 2.48643	Sterimol/B2: 3.74666	Sterimol/B3: 6.48442
Sterimol/B4: 8.69426	Sterimol/L: 15.7663

Surface and Volume Properties
Accessible surface: 637.758	Positive charged surface: 371.538	Negative charged surface: 266.219	Volume: 357
Hydrophobic surface: 446.653	Hydrophilic surface: 191.105

Pharmacophoric Properties
Hydrogen bond donors: 3	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.