MMsINC Database Search


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MMsINC code: MMs00104343

Type: Neutral
Formula: C₁₂H₁₉NO₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C12H19NO4S/c1-5-13(6-2)18(14,15)10-7-8-11(16-3)12(9-10)17-4/h7-9H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.708 kcal/mol

Physical Properties
Molecular Weight: 273.353 g/mol	logS: -2.05362	SlogP: 1.7343	Reactive groups: 0

Topological Properties
Globularity: 0.119564	Sterimol/B1: 2.26829	Sterimol/B2: 3.7671	Sterimol/B3: 5.51117
Sterimol/B4: 5.74774	Sterimol/L: 13.5989

Surface and Volume Properties
Accessible surface: 480.951	Positive charged surface: 346.261	Negative charged surface: 134.69	Volume: 254.25
Hydrophobic surface: 373.441	Hydrophilic surface: 107.51

Pharmacophoric Properties
Hydrogen bond donors: 0	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.