MMsINC Database Search


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MMsINC code: MMs02527690

Type: Neutral
Formula: C₂₂H₂₅N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1OCC)c1ccc(cc1)C)c1c(noc1C)C

InChI:

InChI=1/C22H25N3O5S/c1-5-29-20-9-7-6-8-19(20)23-21(26)14-25(18-12-10-15(2)11-13-18)31(27,28)22-16(3)24-30-17(22)4/h6-13H,5,14H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.637 kcal/mol

Physical Properties
Molecular Weight: 443.524 g/mol	logS: -5.24337	SlogP: 3.83256	Reactive groups: 0

Topological Properties
Globularity: 0.109413	Sterimol/B1: 2.51843	Sterimol/B2: 5.11739	Sterimol/B3: 6.03809
Sterimol/B4: 7.79831	Sterimol/L: 16.6353

Surface and Volume Properties
Accessible surface: 708.197	Positive charged surface: 413.909	Negative charged surface: 294.288	Volume: 406.25
Hydrophobic surface: 587.267	Hydrophilic surface: 120.93

Pharmacophoric Properties
Hydrogen bond donors: 1	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.