MMsINC Database Search


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MMsINC code: MMs00156972

Type: Neutral
Formula: C₁₈H₂₀N₂S₃+2

SMILES:

s1c(SC)c(C[n+]2ccccc2)c(C[n+]2ccccc2)c1SC

InChI:

InChI=1/C18H20N2S3/c1-21-17-15(13-19-9-5-3-6-10-19)16(18(22-2)23-17)14-20-11-7-4-8-12-20/h3-12H,13-14H2,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.912 kcal/mol

Physical Properties
Molecular Weight: 360.57 g/mol	logS: -4.46271	SlogP: 4.3963	Reactive groups: 0

Topological Properties
Globularity: 0.243949	Sterimol/B1: 1.97371	Sterimol/B2: 2.16744	Sterimol/B3: 6.06601
Sterimol/B4: 8.30393	Sterimol/L: 14.1504

Surface and Volume Properties
Accessible surface: 586.344	Positive charged surface: 357.999	Negative charged surface: 228.344	Volume: 344.875
Hydrophobic surface: 484.413	Hydrophilic surface: 101.931

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.