MMsINC Database Search


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

MMsINC code: MMs01060327

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)C)c1c(C(=O)N2CCCC2)c([nH]c1C)C

InChI:

InChI=1/C19H23N3O4S/c1-12-17(19(24)22-10-4-5-11-22)18(13(2)20-12)27(25,26)21-16-8-6-15(7-9-16)14(3)23/h6-9,20-21H,4-5,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7916 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -3.02151	SlogP: 2.87094	Reactive groups: 0

Topological Properties
Globularity: 0.255587	Sterimol/B1: 2.3402	Sterimol/B2: 5.86595	Sterimol/B3: 6.42306
Sterimol/B4: 7.57555	Sterimol/L: 13.8886

Surface and Volume Properties
Accessible surface: 601.174	Positive charged surface: 381.398	Negative charged surface: 219.776	Volume: 355.375
Hydrophobic surface: 461.164	Hydrophilic surface: 140.01

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.