MMsINC Database Search


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MMsINC code: MMs02541813

Type: Neutral
Formula: C₂₂H₂₅N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccccc1)c1ccc(OCC)cc1)c1c(noc1C)C

InChI:

InChI=1/C22H25N3O5S/c1-4-29-20-12-10-19(11-13-20)25(31(27,28)22-16(2)24-30-17(22)3)15-21(26)23-14-18-8-6-5-7-9-18/h5-13H,4,14-15H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9464 kcal/mol

Physical Properties
Molecular Weight: 443.524 g/mol	logS: -4.71349	SlogP: 3.46824	Reactive groups: 0

Topological Properties
Globularity: 0.0675829	Sterimol/B1: 2.19603	Sterimol/B2: 3.89811	Sterimol/B3: 4.13871
Sterimol/B4: 11.6091	Sterimol/L: 18.4297

Surface and Volume Properties
Accessible surface: 727.524	Positive charged surface: 425.577	Negative charged surface: 301.948	Volume: 405.875
Hydrophobic surface: 586.322	Hydrophilic surface: 141.202

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.