MMsINC Database Search


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MMsINC code: MMs02940860

Type: Neutral
Formula: C₂₄H₁₉N₃O₅S

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)Nc1ccccc1C(OC)=O)c1c2ncccc2ccc1

InChI:

InChI=1/C24H19N3O5S/c1-32-24(29)18-11-3-4-12-19(18)26-23(28)17-10-2-5-13-20(17)27-33(30,31)21-14-6-8-16-9-7-15-25-22(16)21/h2-15,27H,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.532 kcal/mol

Physical Properties
Molecular Weight: 461.498 g/mol	logS: -5.98698	SlogP: 4.0745	Reactive groups: 0

Topological Properties
Globularity: 0.313713	Sterimol/B1: 1.969	Sterimol/B2: 5.89666	Sterimol/B3: 6.02807
Sterimol/B4: 8.96744	Sterimol/L: 14.2369

Surface and Volume Properties
Accessible surface: 687.637	Positive charged surface: 406.555	Negative charged surface: 276.344	Volume: 406.75
Hydrophobic surface: 573.974	Hydrophilic surface: 113.663

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.