MMsINC Database Search


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MMsINC code: MMs01361958

Type: Neutral
Formula: C₂₀H₂₂N₄O₂S₂

SMILES:

s1c(nnc1SCC(=O)NCCc1ccccc1)Nc1ccccc1OCC

InChI:

InChI=1/C20H22N4O2S2/c1-2-26-17-11-7-6-10-16(17)22-19-23-24-20(28-19)27-14-18(25)21-13-12-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,21,25)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0665 kcal/mol

Physical Properties
Molecular Weight: 414.554 g/mol	logS: -6.94608	SlogP: 4.13137	Reactive groups: 0

Topological Properties
Globularity: 0.013447	Sterimol/B1: 2.52395	Sterimol/B2: 3.55771	Sterimol/B3: 3.69961
Sterimol/B4: 7.25952	Sterimol/L: 25.2232

Surface and Volume Properties
Accessible surface: 740.291	Positive charged surface: 432.057	Negative charged surface: 308.234	Volume: 387.375
Hydrophobic surface: 569.715	Hydrophilic surface: 170.576

Pharmacophoric Properties
Hydrogen bond donors: 2	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.