MMsINC Database Search


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MMsINC code: MMs01570469

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S₃

SMILES:

s1cccc1S(=O)(=O)\N=C(\SC)/NCc1ccccc1

InChI:

InChI=1/C13H14N2O2S3/c1-18-13(14-10-11-6-3-2-4-7-11)15-20(16,17)12-8-5-9-19-12/h2-9H,10H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3537 kcal/mol

Physical Properties
Molecular Weight: 326.465 g/mol	logS: -4.68558	SlogP: 3.212	Reactive groups: 0

Topological Properties
Globularity: 0.0803302	Sterimol/B1: 2.51462	Sterimol/B2: 3.60703	Sterimol/B3: 3.85237
Sterimol/B4: 7.57912	Sterimol/L: 15.7918

Surface and Volume Properties
Accessible surface: 541.183	Positive charged surface: 247.277	Negative charged surface: 293.907	Volume: 279.25
Hydrophobic surface: 429.097	Hydrophilic surface: 112.086

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.