MMsINC Database Search


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

MMsINC code: MMs01101397

Type: Neutral
Formula: C₁₇H₁₉N₃O₂S

SMILES:

S=C(Nc1nccc(c1)C)NC(=O)c1cc(OC(C)C)ccc1

InChI:

InChI=1/C17H19N3O2S/c1-11(2)22-14-6-4-5-13(10-14)16(21)20-17(23)19-15-9-12(3)7-8-18-15/h4-11H,1-3H3,(H2,18,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.849 kcal/mol

Physical Properties
Molecular Weight: 329.424 g/mol	logS: -5.0502	SlogP: 3.30402	Reactive groups: 0

Topological Properties
Globularity: 0.0142932	Sterimol/B1: 3.24368	Sterimol/B2: 3.36005	Sterimol/B3: 3.67245
Sterimol/B4: 5.54017	Sterimol/L: 20.2852

Surface and Volume Properties
Accessible surface: 597.888	Positive charged surface: 369.475	Negative charged surface: 228.413	Volume: 312.75
Hydrophobic surface: 431.106	Hydrophilic surface: 166.782

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.