MMsINC Database Search


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MMsINC code: MMs01460606

Type: Neutral
Formula: C₂₀H₁₉N₃O₂S

SMILES:

S(CC(=O)NCC=C)C1=Nc2c(cccc2)C(=O)N1c1ccccc1C

InChI:

InChI=1/C20H19N3O2S/c1-3-12-21-18(24)13-26-20-22-16-10-6-5-9-15(16)19(25)23(20)17-11-7-4-8-14(17)2/h3-11H,1,12-13H2,2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0835 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -5.78643	SlogP: 3.67832	Reactive groups: 0

Topological Properties
Globularity: 0.0819309	Sterimol/B1: 2.21949	Sterimol/B2: 5.2115	Sterimol/B3: 6.252
Sterimol/B4: 8.96915	Sterimol/L: 16.4738

Surface and Volume Properties
Accessible surface: 638.812	Positive charged surface: 371.482	Negative charged surface: 267.33	Volume: 347.5
Hydrophobic surface: 482.062	Hydrophilic surface: 156.75

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

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Ions/Tautomers related molecules: no related molecules available.