MMsINC Database Search


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MMsINC code: MMs02141048

Type: Neutral
Formula: C₁₂H₁₃NO₂S₂

SMILES:

s1ccc(C)c1CNS(=O)(=O)c1ccccc1

InChI:

InChI=1/C12H13NO2S2/c1-10-7-8-16-12(10)9-13-17(14,15)11-5-3-2-4-6-11/h2-8,13H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.1225 kcal/mol

Physical Properties
Molecular Weight: 267.373 g/mol	logS: -2.9579	SlogP: 2.80142	Reactive groups: 0

Topological Properties
Globularity: 0.128703	Sterimol/B1: 2.37372	Sterimol/B2: 3.88418	Sterimol/B3: 4.11913
Sterimol/B4: 6.6702	Sterimol/L: 13.8327

Surface and Volume Properties
Accessible surface: 466.769	Positive charged surface: 215.781	Negative charged surface: 250.988	Volume: 237.5
Hydrophobic surface: 383.941	Hydrophilic surface: 82.828

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.