MMsINC Database Search


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

MMsINC code: MMs01952713

Type: Neutral
Formula: C₁₇H₁₈N₄O₂S

SMILES:

S1CCN2C1=Nc1c(n(c3c1cccc3)CC(=O)NC(C)C)C2=O

InChI:

InChI=1/C17H18N4O2S/c1-10(2)18-13(22)9-21-12-6-4-3-5-11(12)14-15(21)16(23)20-7-8-24-17(20)19-14/h3-6,10H,7-9H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7169 kcal/mol

Physical Properties
Molecular Weight: 342.423 g/mol	logS: -4.44596	SlogP: 2.6224	Reactive groups: 0

Topological Properties
Globularity: 0.0680289	Sterimol/B1: 2.46547	Sterimol/B2: 3.22694	Sterimol/B3: 3.46569
Sterimol/B4: 9.81525	Sterimol/L: 14.6065

Surface and Volume Properties
Accessible surface: 573.788	Positive charged surface: 359.516	Negative charged surface: 209.528	Volume: 314.625
Hydrophobic surface: 397.708	Hydrophilic surface: 176.08

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.