MMsINC Database Search


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MMsINC code: MMs01228987

Type: Neutral
Formula: C₁₁H₁₇NO₂S

SMILES:

S(=O)(=O)(NCCC(C)C)c1ccccc1

InChI:

InChI=1/C11H17NO2S/c1-10(2)8-9-12-15(13,14)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.54438 kcal/mol

Physical Properties
Molecular Weight: 227.328 g/mol	logS: -2.78228	SlogP: 2.011	Reactive groups: 0

Topological Properties
Globularity: 0.121689	Sterimol/B1: 3.23025	Sterimol/B2: 3.33339	Sterimol/B3: 4.57084
Sterimol/B4: 5.74529	Sterimol/L: 12.9144

Surface and Volume Properties
Accessible surface: 452.555	Positive charged surface: 265.819	Negative charged surface: 186.736	Volume: 223.875
Hydrophobic surface: 330.03	Hydrophilic surface: 122.525

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.