MMsINC Database Search


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MMsINC code: MMs02668008

Type: Neutral
Formula: C₁₁H₁₅NO₃S

SMILES:

S(=O)(=O)(NC1CC1)c1ccc(OCC)cc1

InChI:

InChI=1/C11H15NO3S/c1-2-15-10-5-7-11(8-6-10)16(13,14)12-9-3-4-9/h5-9,12H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.502 kcal/mol

Physical Properties
Molecular Weight: 241.311 g/mol	logS: -2.15283	SlogP: 1.526	Reactive groups: 0

Topological Properties
Globularity: 0.087363	Sterimol/B1: 3.17959	Sterimol/B2: 3.24674	Sterimol/B3: 4.33749
Sterimol/B4: 5.67465	Sterimol/L: 14.3114

Surface and Volume Properties
Accessible surface: 466.602	Positive charged surface: 277.846	Negative charged surface: 188.756	Volume: 223.625
Hydrophobic surface: 313.103	Hydrophilic surface: 153.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.