MMsINC Database Search


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MMsINC code: MMs02595490

Type: Neutral
Formula: C₁₆H₁₆N₂O₂S₂

SMILES:

S(=O)(=O)(NC(=S)N1CCCc2c1cccc2)c1ccccc1

InChI:

InChI=1/C16H16N2O2S2/c19-22(20,14-9-2-1-3-10-14)17-16(21)18-12-6-8-13-7-4-5-11-15(13)18/h1-5,7,9-11H,6,8,12H2,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.958 kcal/mol

Physical Properties
Molecular Weight: 332.448 g/mol	logS: -5.0268	SlogP: 2.70257	Reactive groups: 0

Topological Properties
Globularity: 0.0809994	Sterimol/B1: 2.85102	Sterimol/B2: 3.93295	Sterimol/B3: 5.17234
Sterimol/B4: 6.23678	Sterimol/L: 13.5224

Surface and Volume Properties
Accessible surface: 519.672	Positive charged surface: 279.408	Negative charged surface: 240.264	Volume: 289.875
Hydrophobic surface: 420.275	Hydrophilic surface: 99.397

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.