MMsINC Database Search


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MMsINC code: MMs01250527

Type: Neutral
Formula: C₁₂H₁₇NO₂S

SMILES:

S(=O)(=O)(NCC=C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C12H17NO2S/c1-5-6-13-16(14,15)12-10(3)7-9(2)8-11(12)4/h5,7-8,13H,1,6H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8963 kcal/mol

Physical Properties
Molecular Weight: 239.339 g/mol	logS: -2.51395	SlogP: 2.07616	Reactive groups: 0

Topological Properties
Globularity: 0.240516	Sterimol/B1: 2.97055	Sterimol/B2: 3.55486	Sterimol/B3: 5.53689
Sterimol/B4: 5.61985	Sterimol/L: 12.7895

Surface and Volume Properties
Accessible surface: 452.643	Positive charged surface: 257.163	Negative charged surface: 195.48	Volume: 232.75
Hydrophobic surface: 330.202	Hydrophilic surface: 122.441

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.