MMsINC Database Search


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MMsINC code: MMs01460527

Type: Neutral
Formula: C₂₃H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(OCC(=O)Nc1ccccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.039 kcal/mol

Physical Properties
Molecular Weight: 438.504 g/mol	logS: -5.82767	SlogP: 3.6973	Reactive groups: 0

Topological Properties
Globularity: 0.0426705	Sterimol/B1: 2.54778	Sterimol/B2: 3.53439	Sterimol/B3: 5.27168
Sterimol/B4: 7.51253	Sterimol/L: 21.273

Surface and Volume Properties
Accessible surface: 712.013	Positive charged surface: 390.369	Negative charged surface: 321.643	Volume: 397.375
Hydrophobic surface: 550.545	Hydrophilic surface: 161.468

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.