MMsINC Database Search


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MMsINC code: MMs00071277

Type: Neutral
Formula: C₁₀H₉NO₂S₂

SMILES:

s1c2c(nc1S(=O)(=O)CC=C)cccc2

InChI:

InChI=1/C10H9NO2S2/c1-2-7-15(12,13)10-11-8-5-3-4-6-9(8)14-10/h2-6H,1,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2235 kcal/mol

Physical Properties
Molecular Weight: 239.319 g/mol	logS: -3.30865	SlogP: 2.256	Reactive groups: 0

Topological Properties
Globularity: 0.0457711	Sterimol/B1: 2.24202	Sterimol/B2: 3.058	Sterimol/B3: 4.23568
Sterimol/B4: 4.91993	Sterimol/L: 14.4138

Surface and Volume Properties
Accessible surface: 430.769	Positive charged surface: 201.301	Negative charged surface: 229.468	Volume: 201
Hydrophobic surface: 295.083	Hydrophilic surface: 135.686

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.