MMsINC Database Search


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MMsINC code: MMs00169210

Type: Neutral
Formula: C₂₀H₁₉N₃O₂S₂

SMILES:

s1c2c(CCCC2)c(C(=O)NCc2cccnc2)c1NC(=O)c1sccc1

InChI:

InChI=1/C20H19N3O2S2/c24-18(16-8-4-10-26-16)23-20-17(14-6-1-2-7-15(14)27-20)19(25)22-12-13-5-3-9-21-11-13/h3-5,8-11H,1-2,6-7,12H2,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4396 kcal/mol

Physical Properties
Molecular Weight: 397.523 g/mol	logS: -4.87125	SlogP: 4.53204	Reactive groups: 0

Topological Properties
Globularity: 0.0867076	Sterimol/B1: 2.69537	Sterimol/B2: 2.79876	Sterimol/B3: 5.15032
Sterimol/B4: 11.7231	Sterimol/L: 15.7001

Surface and Volume Properties
Accessible surface: 647.946	Positive charged surface: 388.741	Negative charged surface: 259.204	Volume: 360.5
Hydrophobic surface: 557.539	Hydrophilic surface: 90.407

Pharmacophoric Properties
Hydrogen bond donors: 2	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.