MMsINC Database Search


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

MMsINC code: MMs00167339

Type: Neutral
Formula: C₂₁H₁₉N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)NCCc1ccccc1)C)-c1ccccc1

InChI:

InChI=1/C21H19N3OS/c1-15-18-14-19(20(25)22-13-12-16-8-4-2-5-9-16)26-21(18)24(23-15)17-10-6-3-7-11-17/h2-11,14H,12-13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.281 kcal/mol

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -6.24553	SlogP: 4.36789	Reactive groups: 0

Topological Properties
Globularity: 0.0315922	Sterimol/B1: 2.03648	Sterimol/B2: 3.38514	Sterimol/B3: 3.86202
Sterimol/B4: 9.86365	Sterimol/L: 19.761

Surface and Volume Properties
Accessible surface: 650.725	Positive charged surface: 343.925	Negative charged surface: 301.124	Volume: 352.125
Hydrophobic surface: 593.608	Hydrophilic surface: 57.117

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.