MMsINC Database Search


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

MMsINC code: MMs02072778

Type: Neutral
Formula: C₁₉H₂₃N₃O₂S

SMILES:

S1C=C(n2cc(nc12)-c1ccc(OCC)cc1)CC(=O)NC(CC)C

InChI:

InChI=1/C19H23N3O2S/c1-4-13(3)20-18(23)10-15-12-25-19-21-17(11-22(15)19)14-6-8-16(9-7-14)24-5-2/h6-9,11-13H,4-5,10H2,1-3H3,(H,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1219 kcal/mol

Physical Properties
Molecular Weight: 357.478 g/mol	logS: -5.08095	SlogP: 4.1577	Reactive groups: 0

Topological Properties
Globularity: 0.0350461	Sterimol/B1: 2.48639	Sterimol/B2: 2.99943	Sterimol/B3: 3.86706
Sterimol/B4: 10.4174	Sterimol/L: 18.1494

Surface and Volume Properties
Accessible surface: 658.556	Positive charged surface: 404.135	Negative charged surface: 254.422	Volume: 348
Hydrophobic surface: 518.371	Hydrophilic surface: 140.185

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.