MMsINC Database Search


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MMsINC code: MMs01466169

Type: Neutral
Formula: C₂₃H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(OCC(=O)Nc1ccc(cc1)C)=O

InChI:

InChI=1/C23H22N2O5S/c1-17-8-12-19(13-9-17)24-22(26)16-30-23(27)18-10-14-21(15-11-18)31(28,29)25(2)20-6-4-3-5-7-20/h3-15H,16H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.498 kcal/mol

Physical Properties
Molecular Weight: 438.504 g/mol	logS: -5.97438	SlogP: 3.61562	Reactive groups: 0

Topological Properties
Globularity: 0.0404598	Sterimol/B1: 3.09219	Sterimol/B2: 4.47294	Sterimol/B3: 4.87962
Sterimol/B4: 6.79965	Sterimol/L: 22.375

Surface and Volume Properties
Accessible surface: 733.537	Positive charged surface: 427.267	Negative charged surface: 306.27	Volume: 402.125
Hydrophobic surface: 598.503	Hydrophilic surface: 135.034

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.