MMsINC Database Search


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MMsINC code: MMs00905838

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S₂

SMILES:

s1c2c(ncnc2SCC(=O)Nc2ccc(OCC)cc2)c2c1cccc2

InChI:

InChI=1/C20H17N3O2S2/c1-2-25-14-9-7-13(8-10-14)23-17(24)11-26-20-19-18(21-12-22-20)15-5-3-4-6-16(15)27-19/h3-10,12H,2,11H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1229 kcal/mol

Physical Properties
Molecular Weight: 395.507 g/mol	logS: -7.31033	SlogP: 4.974	Reactive groups: 0

Topological Properties
Globularity: 0.00736714	Sterimol/B1: 2.69201	Sterimol/B2: 3.07871	Sterimol/B3: 3.77702
Sterimol/B4: 6.2177	Sterimol/L: 23.4238

Surface and Volume Properties
Accessible surface: 672.766	Positive charged surface: 405.863	Negative charged surface: 261.233	Volume: 358
Hydrophobic surface: 505.319	Hydrophilic surface: 167.447

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

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Ions/Tautomers related molecules: no related molecules available.