MMsINC Database Search


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MMsINC code: MMs01974800

Type: Neutral
Formula: C₁₃H₁₂N₂O₂S₂

SMILES:

S(=O)(=O)(NC(=S)Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C13H12N2O2S2/c16-19(17,12-9-5-2-6-10-12)15-13(18)14-11-7-3-1-4-8-11/h1-10H,(H2,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.52 kcal/mol

Physical Properties
Molecular Weight: 292.383 g/mol	logS: -4.51021	SlogP: 2.3619	Reactive groups: 0

Topological Properties
Globularity: 0.139412	Sterimol/B1: 3.32906	Sterimol/B2: 3.9913	Sterimol/B3: 4.00992
Sterimol/B4: 5.8228	Sterimol/L: 13.5897

Surface and Volume Properties
Accessible surface: 480.794	Positive charged surface: 239.031	Negative charged surface: 241.763	Volume: 248.25
Hydrophobic surface: 347.48	Hydrophilic surface: 133.314

Pharmacophoric Properties
Hydrogen bond donors: 2	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.