MMsINC Database Search


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MMsINC code: MMs03132541

Type: Neutral
Formula: C₁₆H₁₃NO₂S₃

SMILES:

s1c2c(nc1SC\C=C\S(=O)(=O)c1ccccc1)cccc2

InChI:

InChI=1/C16H13NO2S3/c18-22(19,13-7-2-1-3-8-13)12-6-11-20-16-17-14-9-4-5-10-15(14)21-16/h1-10,12H,11H2/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7485 kcal/mol

Physical Properties
Molecular Weight: 347.483 g/mol	logS: -5.90073	SlogP: 4.376	Reactive groups: 0

Topological Properties
Globularity: 0.0525299	Sterimol/B1: 2.40391	Sterimol/B2: 3.3927	Sterimol/B3: 4.30177
Sterimol/B4: 6.65897	Sterimol/L: 17.5438

Surface and Volume Properties
Accessible surface: 584.307	Positive charged surface: 261.172	Negative charged surface: 323.135	Volume: 300.5
Hydrophobic surface: 438.828	Hydrophilic surface: 145.479

Pharmacophoric Properties
Hydrogen bond donors: 0	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.