MMsINC Database Search


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

MMsINC code: MMs01616436

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1)CC)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H23N3O4S/c1-4-15-6-5-7-17(12-15)21-19(24)13-22(3)27(25,26)18-10-8-16(9-11-18)20-14(2)23/h5-12H,4,13H2,1-3H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5454 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -4.49346	SlogP: 2.46657	Reactive groups: 0

Topological Properties
Globularity: 0.131861	Sterimol/B1: 3.01065	Sterimol/B2: 4.31316	Sterimol/B3: 5.94231
Sterimol/B4: 9.16256	Sterimol/L: 14.5105

Surface and Volume Properties
Accessible surface: 652.261	Positive charged surface: 420.091	Negative charged surface: 232.17	Volume: 362.25
Hydrophobic surface: 491.276	Hydrophilic surface: 160.985

Pharmacophoric Properties
Hydrogen bond donors: 2	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.