MMsINC Database Search


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MMsINC code: MMs03278543

Type: Neutral
Formula: C₁₁H₁₇NO₂S

SMILES:

S(=O)(=O)(NC(CC)C)Cc1ccccc1

InChI:

InChI=1/C11H17NO2S/c1-3-10(2)12-15(13,14)9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.261 kcal/mol

Physical Properties
Molecular Weight: 227.328 g/mol	logS: -2.02309	SlogP: 2.1709	Reactive groups: 0

Topological Properties
Globularity: 0.104549	Sterimol/B1: 2.2266	Sterimol/B2: 2.36099	Sterimol/B3: 5.13945
Sterimol/B4: 5.86876	Sterimol/L: 13.0866

Surface and Volume Properties
Accessible surface: 439.739	Positive charged surface: 260.692	Negative charged surface: 179.047	Volume: 221.875
Hydrophobic surface: 331.692	Hydrophilic surface: 108.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.