MMsINC Database Search


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MMsINC code: MMs03895989

Type: Neutral
Formula: C₁₆H₁₄N₄OS₂

SMILES:

s1cc(nc1N(C(=O)C)c1ccccc1)CSc1ncccn1

InChI:

InChI=1/C16H14N4OS2/c1-12(21)20(14-6-3-2-4-7-14)16-19-13(11-23-16)10-22-15-17-8-5-9-18-15/h2-9,11H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.129 kcal/mol

Physical Properties
Molecular Weight: 342.447 g/mol	logS: -5.23039	SlogP: 4.1764	Reactive groups: 0

Topological Properties
Globularity: 0.049271	Sterimol/B1: 2.29038	Sterimol/B2: 3.05137	Sterimol/B3: 4.03719
Sterimol/B4: 7.24014	Sterimol/L: 18.5116

Surface and Volume Properties
Accessible surface: 582.271	Positive charged surface: 340.607	Negative charged surface: 241.664	Volume: 308.125
Hydrophobic surface: 468.693	Hydrophilic surface: 113.578

Pharmacophoric Properties
Hydrogen bond donors: 0	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.