MMsINC Database Search


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MMsINC code: MMs00099220

Type: Neutral
Formula: C₁₀H₉NO₂S₂

SMILES:

s1cccc1S(=O)(=O)Nc1ccccc1

InChI:

InChI=1/C10H9NO2S2/c12-15(13,10-7-4-8-14-10)11-9-5-2-1-3-6-9/h1-8,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0706 kcal/mol

Physical Properties
Molecular Weight: 239.319 g/mol	logS: -3.01173	SlogP: 2.5489	Reactive groups: 0

Topological Properties
Globularity: 0.274329	Sterimol/B1: 2.79323	Sterimol/B2: 3.56548	Sterimol/B3: 3.98945
Sterimol/B4: 6.11295	Sterimol/L: 10.8767

Surface and Volume Properties
Accessible surface: 407.166	Positive charged surface: 178.597	Negative charged surface: 228.569	Volume: 200.5
Hydrophobic surface: 323.386	Hydrophilic surface: 83.78

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.