MMsINC Database Search


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

MMsINC code: MMs00111532

Type: Neutral
Formula: C₁₈H₁₉N₃OS

SMILES:

S(CC(=O)NCCc1ccccc1)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C18H19N3OS/c1-13-7-8-15-16(11-13)21-18(20-15)23-12-17(22)19-10-9-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9569 kcal/mol

Physical Properties
Molecular Weight: 325.436 g/mol	logS: -5.90358	SlogP: 3.32229	Reactive groups: 0

Topological Properties
Globularity: 0.0220373	Sterimol/B1: 2.30496	Sterimol/B2: 3.61649	Sterimol/B3: 3.61856
Sterimol/B4: 6.63394	Sterimol/L: 21.0773

Surface and Volume Properties
Accessible surface: 624.183	Positive charged surface: 376.48	Negative charged surface: 247.703	Volume: 318.25
Hydrophobic surface: 485.905	Hydrophilic surface: 138.278

Pharmacophoric Properties
Hydrogen bond donors: 3	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.