MMsINC Database Search


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MMsINC code: MMs02882546

Type: Neutral
Formula: C₁₂H₁₉NO₄S

SMILES:

S(=O)(=O)(NCCOC)c1ccc(OC)c(C)c1C

InChI:

InChI=1/C12H19NO4S/c1-9-10(2)12(6-5-11(9)17-4)18(14,15)13-7-8-16-3/h5-6,13H,7-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1253 kcal/mol

Physical Properties
Molecular Weight: 273.353 g/mol	logS: -1.73682	SlogP: 1.23674	Reactive groups: 0

Topological Properties
Globularity: 0.157229	Sterimol/B1: 2.03959	Sterimol/B2: 3.68295	Sterimol/B3: 5.08961
Sterimol/B4: 6.79952	Sterimol/L: 14.6265

Surface and Volume Properties
Accessible surface: 500.185	Positive charged surface: 368.121	Negative charged surface: 132.064	Volume: 254.375
Hydrophobic surface: 421.576	Hydrophilic surface: 78.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.