MMsINC Database Search


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MMsINC code: MMs01717413

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S₃

SMILES:

s1cccc1S(=O)(=O)\N=C(\SC)/NC(C)c1ccccc1

InChI:

InChI=1/C14H16N2O2S3/c1-11(12-7-4-3-5-8-12)15-14(19-2)16-21(17,18)13-9-6-10-20-13/h3-11H,1-2H3,(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=384.802 kcal/mol

Physical Properties
Molecular Weight: 340.492 g/mol	logS: -5.01279	SlogP: 3.6021	Reactive groups: 0

Topological Properties
Globularity: 0.0925502	Sterimol/B1: 2.05484	Sterimol/B2: 5.48672	Sterimol/B3: 5.52729
Sterimol/B4: 5.76984	Sterimol/L: 14.984

Surface and Volume Properties
Accessible surface: 550.32	Positive charged surface: 252.721	Negative charged surface: 297.599	Volume: 297
Hydrophobic surface: 444.343	Hydrophilic surface: 105.977

Pharmacophoric Properties
Hydrogen bond donors: 1	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.