MMsINC Database Search


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MMsINC code: MMs00112067

Type: Neutral
Formula: C₁₂H₁₅NO₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc2OCCOc2cc1

InChI:

InChI=1/C12H15NO4S/c14-18(15,13-5-1-2-6-13)10-3-4-11-12(9-10)17-8-7-16-11/h3-4,9H,1-2,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6276 kcal/mol

Physical Properties
Molecular Weight: 269.321 g/mol	logS: -2.10042	SlogP: 1.2423	Reactive groups: 0

Topological Properties
Globularity: 0.120163	Sterimol/B1: 2.33311	Sterimol/B2: 3.70485	Sterimol/B3: 4.52081
Sterimol/B4: 5.74522	Sterimol/L: 13.4938

Surface and Volume Properties
Accessible surface: 460.583	Positive charged surface: 324.059	Negative charged surface: 136.524	Volume: 236.125
Hydrophobic surface: 381.907	Hydrophilic surface: 78.676

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.