MMsINC Database Search


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MMsINC code: MMs03304465

Type: Neutral
Formula: C₁₅H₁₄N₂S₂

SMILES:

S(C(=S)C(\C=N\c1ncccc1)c1ccccc1)C

InChI:

InChI=1/C15H14N2S2/c1-19-15(18)13(12-7-3-2-4-8-12)11-17-14-9-5-6-10-16-14/h2-11,13H,1H3/b17-11+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0181 kcal/mol

Physical Properties
Molecular Weight: 286.423 g/mol	logS: -4.93124	SlogP: 4.2581	Reactive groups: 0

Topological Properties
Globularity: 0.171948	Sterimol/B1: 2.04446	Sterimol/B2: 3.84551	Sterimol/B3: 4.83684
Sterimol/B4: 8.87101	Sterimol/L: 13.2217

Surface and Volume Properties
Accessible surface: 537.68	Positive charged surface: 284.882	Negative charged surface: 252.799	Volume: 274.75
Hydrophobic surface: 426.736	Hydrophilic surface: 110.944

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.