MMsINC Database Search


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MMsINC code: MMs02260538

Type: Neutral
Formula: C₁₅H₁₃NO₂S₂

SMILES:

s1c2c(nc1S(=O)(=O)CCc1ccccc1)cccc2

InChI:

InChI=1/C15H13NO2S2/c17-20(18,11-10-12-6-2-1-3-7-12)15-16-13-8-4-5-9-14(13)19-15/h1-9H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9505 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -4.64179	SlogP: 3.31267	Reactive groups: 0

Topological Properties
Globularity: 0.0950014	Sterimol/B1: 2.62284	Sterimol/B2: 3.16511	Sterimol/B3: 5.07684
Sterimol/B4: 6.32187	Sterimol/L: 15.8812

Surface and Volume Properties
Accessible surface: 528.176	Positive charged surface: 250.548	Negative charged surface: 277.629	Volume: 270.75
Hydrophobic surface: 442.078	Hydrophilic surface: 86.098

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.