MMsINC Database Search


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MMsINC code: MMs00104279

Type: Neutral
Formula: C₁₄H₂₁NO₅S

SMILES:

S(=O)(=O)(N1CC(OC(C1)C)C)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C14H21NO5S/c1-10-8-15(9-11(2)20-10)21(16,17)12-5-6-13(18-3)14(7-12)19-4/h5-7,10-11H,8-9H2,1-4H3/t10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1378 kcal/mol

Physical Properties
Molecular Weight: 315.39 g/mol	logS: -2.3451	SlogP: 1.5017	Reactive groups: 0

Topological Properties
Globularity: 0.0833648	Sterimol/B1: 2.50833	Sterimol/B2: 3.26504	Sterimol/B3: 5.24769
Sterimol/B4: 7.1826	Sterimol/L: 14.6969

Surface and Volume Properties
Accessible surface: 547.013	Positive charged surface: 398.554	Negative charged surface: 148.459	Volume: 287.5
Hydrophobic surface: 423.351	Hydrophilic surface: 123.662

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.