MMsINC Database Search


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MMsINC code: MMs02712248

Type: Neutral
Formula: C₈H₁₁NO₂S₂

SMILES:

S(C)c1ccccc1NS(=O)(=O)C

InChI:

InChI=1/C8H11NO2S2/c1-12-8-6-4-3-5-7(8)9-13(2,10)11/h3-6,9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6901 kcal/mol

Physical Properties
Molecular Weight: 217.313 g/mol	logS: -2.24426	SlogP: 1.78	Reactive groups: 0

Topological Properties
Globularity: 0.13378	Sterimol/B1: 2.46853	Sterimol/B2: 3.04693	Sterimol/B3: 3.12395
Sterimol/B4: 6.63823	Sterimol/L: 10.5916

Surface and Volume Properties
Accessible surface: 393.622	Positive charged surface: 192.305	Negative charged surface: 201.317	Volume: 188.375
Hydrophobic surface: 275.482	Hydrophilic surface: 118.14

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.