MMsINC Database Search


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MMsINC code: MMs01350909

Type: Neutral
Formula: C₂₃H₂₄N₂O₆S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OCC(=O)N(C(C)C)c1ccccc1)=O

InChI:

InChI=1/C23H24N2O6S/c1-17(2)25(19-7-4-3-5-8-19)22(26)16-31-23(27)18-10-12-21(13-11-18)32(28,29)24-15-20-9-6-14-30-20/h3-14,17,24H,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.857 kcal/mol

Physical Properties
Molecular Weight: 456.519 g/mol	logS: -5.66892	SlogP: 3.6229	Reactive groups: 0

Topological Properties
Globularity: 0.0525879	Sterimol/B1: 3.41311	Sterimol/B2: 4.5801	Sterimol/B3: 4.8025
Sterimol/B4: 7.34026	Sterimol/L: 21.3893

Surface and Volume Properties
Accessible surface: 744.107	Positive charged surface: 386.001	Negative charged surface: 358.107	Volume: 410.875
Hydrophobic surface: 540.462	Hydrophilic surface: 203.645

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.