MMsINC Database Search


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MMsINC code: MMs03357303

Type: Neutral
Formula: C₁₀H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1CC)N(C)C

InChI:

InChI=1/C10H16N2O2S/c1-4-9-7-5-6-8-10(9)11-15(13,14)12(2)3/h5-8,11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.76006 kcal/mol

Physical Properties
Molecular Weight: 228.316 g/mol	logS: -1.67142	SlogP: 1.46727	Reactive groups: 0

Topological Properties
Globularity: 0.265695	Sterimol/B1: 2.56886	Sterimol/B2: 2.88953	Sterimol/B3: 4.57252
Sterimol/B4: 7.44957	Sterimol/L: 10.5793

Surface and Volume Properties
Accessible surface: 408.771	Positive charged surface: 270.575	Negative charged surface: 138.196	Volume: 214
Hydrophobic surface: 317.526	Hydrophilic surface: 91.245

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.