MMsINC Database Search


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MMsINC code: MMs01387575

Type: Neutral
Formula: C₂₆H₂₃NO₆S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(OCC1=CC(Oc2c1ccc(C)c2C)=O)=
O

InChI:

InChI=1/C26H23NO6S/c1-17-11-12-23-21(14-24(28)33-25(23)18(17)2)16-32-26(29)20-9-6-10-22(13-20)34(30,31)27-15-19-7-4-3-5-8-19/h3-14,27H,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5261 kcal/mol

Physical Properties
Molecular Weight: 477.537 g/mol	logS: -7.19693	SlogP: 4.20774	Reactive groups: 0

Topological Properties
Globularity: 0.048065	Sterimol/B1: 2.52494	Sterimol/B2: 4.22653	Sterimol/B3: 5.30781
Sterimol/B4: 8.24198	Sterimol/L: 21.5029

Surface and Volume Properties
Accessible surface: 772.072	Positive charged surface: 401.256	Negative charged surface: 370.815	Volume: 433.75
Hydrophobic surface: 586.348	Hydrophilic surface: 185.724

Pharmacophoric Properties
Hydrogen bond donors: 1	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.