MMsINC Database Search


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

MMsINC code: MMs00649552

Type: Neutral
Formula: C₂₀H₂₀N₄O₃S

SMILES:

S(CC(=O)Nc1ccccc1C(OC)=O)c1nnc(n1CC)-c1ccccc1

InChI:

InChI=1/C20H20N4O3S/c1-3-24-18(14-9-5-4-6-10-14)22-23-20(24)28-13-17(25)21-16-12-8-7-11-15(16)19(26)27-2/h4-12H,3,13H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.043 kcal/mol

Physical Properties
Molecular Weight: 396.471 g/mol	logS: -6.89156	SlogP: 3.7488	Reactive groups: 0

Topological Properties
Globularity: 0.0313748	Sterimol/B1: 1.969	Sterimol/B2: 3.2441	Sterimol/B3: 4.83947
Sterimol/B4: 7.49965	Sterimol/L: 20.1449

Surface and Volume Properties
Accessible surface: 680.874	Positive charged surface: 422.048	Negative charged surface: 258.826	Volume: 367.75
Hydrophobic surface: 528.356	Hydrophilic surface: 152.518

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.