MMsINC Database Search


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MMsINC code: MMs02569975

Type: Neutral
Formula: C₁₆H₁₆N₂S₂

SMILES:

s1cc(c2c1ncnc2SCCCC)-c1ccccc1

InChI:

InChI=1/C16H16N2S2/c1-2-3-9-19-15-14-13(12-7-5-4-6-8-12)10-20-16(14)18-11-17-15/h4-8,10-11H,2-3,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.073 kcal/mol

Physical Properties
Molecular Weight: 300.45 g/mol	logS: -7.35591	SlogP: 5.2505	Reactive groups: 0

Topological Properties
Globularity: 0.0543614	Sterimol/B1: 2.81584	Sterimol/B2: 3.35521	Sterimol/B3: 5.22863
Sterimol/B4: 7.22013	Sterimol/L: 14.5858

Surface and Volume Properties
Accessible surface: 529.275	Positive charged surface: 328.743	Negative charged surface: 196.247	Volume: 285.625
Hydrophobic surface: 427.785	Hydrophilic surface: 101.49

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.