MMsINC Database Search


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MMsINC code: MMs01415551

Type: Neutral
Formula: C₂₃H₂₂N₂O₆S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1ccc(cc1)C(OCC(=O)Nc1cc(ccc1OC)C)=O

InChI:

InChI=1/C23H22N2O6S/c1-16-8-13-21(30-2)20(14-16)24-22(26)15-31-23(27)17-9-11-19(12-10-17)32(28,29)25-18-6-4-3-5-7-18/h3-14,25H,15H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.131 kcal/mol

Physical Properties
Molecular Weight: 454.503 g/mol	logS: -5.94918	SlogP: 3.59992	Reactive groups: 0

Topological Properties
Globularity: 0.0515745	Sterimol/B1: 1.99542	Sterimol/B2: 4.71605	Sterimol/B3: 5.3839
Sterimol/B4: 8.51628	Sterimol/L: 20.3138

Surface and Volume Properties
Accessible surface: 745.178	Positive charged surface: 450.164	Negative charged surface: 295.015	Volume: 407
Hydrophobic surface: 579.148	Hydrophilic surface: 166.03

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.