MMsINC Database Search


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MMsINC code: MMs02126565

Type: Neutral
Formula: C₈H₇NO₂S₂

SMILES:

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

InChI:

InChI=1/C8H7NO2S2/c1-13(10,11)8-9-6-4-2-3-5-7(6)12-8/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4718 kcal/mol

Physical Properties
Molecular Weight: 213.281 g/mol	logS: -2.81242	SlogP: 1.6998	Reactive groups: 0

Topological Properties
Globularity: 0.0653686	Sterimol/B1: 2.03202	Sterimol/B2: 3.83495	Sterimol/B3: 4.01022
Sterimol/B4: 4.14119	Sterimol/L: 12.1751

Surface and Volume Properties
Accessible surface: 377.412	Positive charged surface: 167.442	Negative charged surface: 209.97	Volume: 172.625
Hydrophobic surface: 282.036	Hydrophilic surface: 95.376

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.