MMsINC Database Search


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MMsINC code: MMs02981978

Type: Ionized
Formula: C₁₇H₁₈NO₆S-

SMILES:

S(=O)(=O)(NC(CC(=O)[O-])c1ccc(OC)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C17H19NO6S/c1-23-13-5-3-12(4-6-13)16(11-17(19)20)18-25(21,22)15-9-7-14(24-2)8-10-15/h3-10,16,18H,11H2,1-2H3,(H,19,20)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0397 kcal/mol

Physical Properties
Molecular Weight: 364.398 g/mol	logS: -3.22973	SlogP: 0.9589	Reactive groups: 0

Topological Properties
Globularity: 0.113598	Sterimol/B1: 2.76171	Sterimol/B2: 4.65415	Sterimol/B3: 4.72936
Sterimol/B4: 7.39322	Sterimol/L: 16.5822

Surface and Volume Properties
Accessible surface: 580.326	Positive charged surface: 357.423	Negative charged surface: 222.903	Volume: 324.25
Hydrophobic surface: 422.022	Hydrophilic surface: 158.304

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs02981977
PUBCHEM-ZINC03025622