MMsINC Database Search


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MMsINC code: MMs01853642

Type: Neutral
Formula: C₂₁H₁₉N₃OS

SMILES:

s1c(ccc1C(=O)Nc1ccccc1C)-c1nc2c(n1CC)cccc2

InChI:

InChI=1/C21H19N3OS/c1-3-24-17-11-7-6-10-16(17)22-20(24)18-12-13-19(26-18)21(25)23-15-9-5-4-8-14(15)2/h4-13H,3H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8886 kcal/mol

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -6.61739	SlogP: 5.61182	Reactive groups: 0

Topological Properties
Globularity: 0.034903	Sterimol/B1: 1.969	Sterimol/B2: 2.61338	Sterimol/B3: 5.36646
Sterimol/B4: 6.86681	Sterimol/L: 19.6326

Surface and Volume Properties
Accessible surface: 625.562	Positive charged surface: 351.645	Negative charged surface: 273.918	Volume: 347.875
Hydrophobic surface: 551.212	Hydrophilic surface: 74.35

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.