MMsINC Database Search


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MMsINC code: MMs02569978

Type: Neutral
Formula: C₁₈H₂₀N₂S₂

SMILES:

s1cc(c2c1ncnc2SCCCCCC)-c1ccccc1

InChI:

InChI=1/C18H20N2S2/c1-2-3-4-8-11-21-17-16-15(14-9-6-5-7-10-14)12-22-18(16)20-13-19-17/h5-7,9-10,12-13H,2-4,8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9684 kcal/mol

Physical Properties
Molecular Weight: 328.504 g/mol	logS: -8.38635	SlogP: 6.0307	Reactive groups: 0

Topological Properties
Globularity: 0.0346789	Sterimol/B1: 2.90448	Sterimol/B2: 3.31709	Sterimol/B3: 5.34377
Sterimol/B4: 7.15473	Sterimol/L: 17.2494

Surface and Volume Properties
Accessible surface: 584.145	Positive charged surface: 374.344	Negative charged surface: 204.783	Volume: 323
Hydrophobic surface: 485.791	Hydrophilic surface: 98.354

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.