MMsINC Database Search


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MMsINC code: MMs00846207

Type: Neutral
Formula: C₁₂H₁₉NO₄S

SMILES:

S(=O)(=O)(NCC(C)C)c1cc(OC)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2141 kcal/mol

Physical Properties
Molecular Weight: 273.353 g/mol	logS: -2.05437	SlogP: 1.6381	Reactive groups: 0

Topological Properties
Globularity: 0.134065	Sterimol/B1: 2.19984	Sterimol/B2: 4.7457	Sterimol/B3: 5.31289
Sterimol/B4: 6.14488	Sterimol/L: 14.6756

Surface and Volume Properties
Accessible surface: 502.095	Positive charged surface: 353.513	Negative charged surface: 148.582	Volume: 256.125
Hydrophobic surface: 367.142	Hydrophilic surface: 134.953

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.