MMsINC Database Search


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MMsINC code: MMs01309964

Type: Neutral
Formula: C₂₃H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1cc(ccc1)C(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C23H22N2O5S/c1-3-30-23(27)20-14-7-8-15-21(20)24-22(26)17-10-9-13-19(16-17)31(28,29)25(2)18-11-5-4-6-12-18/h4-16H,3H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.584 kcal/mol

Physical Properties
Molecular Weight: 438.504 g/mol	logS: -5.80123	SlogP: 3.9407	Reactive groups: 0

Topological Properties
Globularity: 0.04731	Sterimol/B1: 2.5549	Sterimol/B2: 4.43988	Sterimol/B3: 4.83303
Sterimol/B4: 8.90568	Sterimol/L: 19.5698

Surface and Volume Properties
Accessible surface: 720.501	Positive charged surface: 429.132	Negative charged surface: 291.368	Volume: 402
Hydrophobic surface: 591.083	Hydrophilic surface: 129.418

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.