MMsINC Database Search


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MMsINC code: MMs02158360

Type: Neutral
Formula: C₂₀H₁₈N₄O₂S₂

SMILES:

S(CC(=O)Nc1ccccc1C#N)CCSCC(=O)Nc1ccccc1C#N

InChI:

InChI=1/C20H18N4O2S2/c21-11-15-5-1-3-7-17(15)23-19(25)13-27-9-10-28-14-20(26)24-18-8-4-2-6-16(18)12-22/h1-8H,9-10,13-14H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.814 kcal/mol

Physical Properties
Molecular Weight: 410.522 g/mol	logS: -6.26902	SlogP: 3.47357	Reactive groups: 0

Topological Properties
Globularity: 0.00602212	Sterimol/B1: 2.79306	Sterimol/B2: 2.96226	Sterimol/B3: 4.32734
Sterimol/B4: 6.51174	Sterimol/L: 24.1437

Surface and Volume Properties
Accessible surface: 732.504	Positive charged surface: 409.435	Negative charged surface: 323.07	Volume: 377.75
Hydrophobic surface: 457.505	Hydrophilic surface: 274.999

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.