MMsINC Database Search


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MMsINC code: MMs01342093

Type: Neutral
Formula: C₁₆H₁₆N₂S₂

SMILES:

S(c1ccccc1NC(=S)NCC=C)c1ccccc1

InChI:

InChI=1/C16H16N2S2/c1-2-12-17-16(19)18-14-10-6-7-11-15(14)20-13-8-4-3-5-9-13/h2-11H,1,12H2,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.644 kcal/mol

Physical Properties
Molecular Weight: 300.45 g/mol	logS: -5.98632	SlogP: 4.3102	Reactive groups: 0

Topological Properties
Globularity: 0.0517061	Sterimol/B1: 2.7764	Sterimol/B2: 3.40472	Sterimol/B3: 3.96872
Sterimol/B4: 7.15839	Sterimol/L: 17.4014

Surface and Volume Properties
Accessible surface: 560.338	Positive charged surface: 302.055	Negative charged surface: 258.283	Volume: 291.875
Hydrophobic surface: 389.755	Hydrophilic surface: 170.583

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.