MMsINC Database Search


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MMsINC code: MMs00055213

Type: Neutral
Formula: C₁₄H₁₆N₂S₂

SMILES:

S(CCSc1ccccc1N)c1ccccc1N

InChI:

InChI=1/C14H16N2S2/c15-11-5-1-3-7-13(11)17-9-10-18-14-8-4-2-6-12(14)16/h1-8H,9-10,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3723 kcal/mol

Physical Properties
Molecular Weight: 276.428 g/mol	logS: -4.66378	SlogP: 3.7354	Reactive groups: 0

Topological Properties
Globularity: 0.00479751	Sterimol/B1: 2.37341	Sterimol/B2: 2.37766	Sterimol/B3: 3.27698
Sterimol/B4: 5.54277	Sterimol/L: 16.6318

Surface and Volume Properties
Accessible surface: 517.267	Positive charged surface: 300.68	Negative charged surface: 216.587	Volume: 265
Hydrophobic surface: 359.68	Hydrophilic surface: 157.587

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.