MMsINC Database Search


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MMsINC code: MMs01983161

Type: Neutral
Formula: C₂₂H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NC(=O)COc1ccccc1C(=O)Nc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C22H20N2O5S/c1-16-11-13-18(14-12-16)30(27,28)24-21(25)15-29-20-10-6-5-9-19(20)22(26)23-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.863 kcal/mol

Physical Properties
Molecular Weight: 424.477 g/mol	logS: -6.09869	SlogP: 3.13122	Reactive groups: 0

Topological Properties
Globularity: 0.102132	Sterimol/B1: 2.41853	Sterimol/B2: 4.00637	Sterimol/B3: 6.93864
Sterimol/B4: 9.90574	Sterimol/L: 15.1178

Surface and Volume Properties
Accessible surface: 699.369	Positive charged surface: 378.271	Negative charged surface: 321.099	Volume: 382.25
Hydrophobic surface: 568.395	Hydrophilic surface: 130.974

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.