MMsINC Database Search


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MMsINC code: MMs01260665

Type: Neutral
Formula: C₁₂H₁₃NO₂S₂

SMILES:

s1c(ccc1S(=O)(=O)N(C)c1ccccc1)C

InChI:

InChI=1/C12H13NO2S2/c1-10-8-9-12(16-10)17(14,15)13(2)11-6-4-3-5-7-11/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4039 kcal/mol

Physical Properties
Molecular Weight: 267.373 g/mol	logS: -3.4007	SlogP: 2.88162	Reactive groups: 0

Topological Properties
Globularity: 0.0787053	Sterimol/B1: 2.57688	Sterimol/B2: 4.28376	Sterimol/B3: 4.86614
Sterimol/B4: 4.95308	Sterimol/L: 14.1746

Surface and Volume Properties
Accessible surface: 457.517	Positive charged surface: 237.247	Negative charged surface: 220.27	Volume: 239.375
Hydrophobic surface: 399.471	Hydrophilic surface: 58.046

Pharmacophoric Properties
Hydrogen bond donors: 0	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.