MMsINC Database Search


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MMsINC code: MMs01687648

Type: Ionized
Formula: C₁₇H₁₇N₂O₆S-

SMILES:

S(=O)([O-])(=[NH])c1cc(C(=O)Nc2ccc(cc2)C(OCC)=O)c(OC)cc1

InChI:

InChI=1/C17H18N2O6S/c1-3-25-17(21)11-4-6-12(7-5-11)19-16(20)14-10-13(26(18,22)23)8-9-15(14)24-2/h4-10H,3H2,1-2H3,(H3,18,19,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7178 kcal/mol

Physical Properties
Molecular Weight: 377.397 g/mol	logS: -4.36519	SlogP: 2.0958	Reactive groups: 0

Topological Properties
Globularity: 0.0461136	Sterimol/B1: 2.47341	Sterimol/B2: 4.75007	Sterimol/B3: 4.78913
Sterimol/B4: 6.88742	Sterimol/L: 18.2817

Surface and Volume Properties
Accessible surface: 634.901	Positive charged surface: 360.839	Negative charged surface: 274.061	Volume: 328.25
Hydrophobic surface: 428.829	Hydrophilic surface: 206.072

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	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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Parent related molecule:

MMs01687647
ENAMINE-ZINC06626851