MMsINC Database Search


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MMsINC code: MMs03871853

Type: Neutral
Formula: C₁₈H₂₁NO₆S

SMILES:

S(=O)(=O)(NC(C(OCC)=O)c1ccccc1)c1cc(OC)ccc1OC

InChI:

InChI=1/C18H21NO6S/c1-4-25-18(20)17(13-8-6-5-7-9-13)19-26(21,22)16-12-14(23-2)10-11-15(16)24-3/h5-12,17,19H,4H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7561 kcal/mol

Physical Properties
Molecular Weight: 379.433 g/mol	logS: -3.8269	SlogP: 2.382	Reactive groups: 0

Topological Properties
Globularity: 0.233573	Sterimol/B1: 4.01561	Sterimol/B2: 5.19827	Sterimol/B3: 5.60387
Sterimol/B4: 7.22812	Sterimol/L: 15.6858

Surface and Volume Properties
Accessible surface: 597.019	Positive charged surface: 411.613	Negative charged surface: 185.406	Volume: 343.875
Hydrophobic surface: 458.906	Hydrophilic surface: 138.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.