MMsINC Database Search


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MMsINC code: MMs02778438

Type: Neutral
Formula: C₂₂H₂₃N₃O₄S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1ccc(OCC(=O)NCc2ncccc2)cc1

InChI:

InChI=1/C22H23N3O4S/c26-22(24-16-19-8-4-5-14-23-19)17-29-20-9-11-21(12-10-20)30(27,28)25-15-13-18-6-2-1-3-7-18/h1-12,14,25H,13,15-17H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.979 kcal/mol

Physical Properties
Molecular Weight: 425.509 g/mol	logS: -3.93786	SlogP: 2.56417	Reactive groups: 0

Topological Properties
Globularity: 0.0477253	Sterimol/B1: 2.55262	Sterimol/B2: 3.50105	Sterimol/B3: 4.41754
Sterimol/B4: 10.5317	Sterimol/L: 18.8193

Surface and Volume Properties
Accessible surface: 745.933	Positive charged surface: 437.671	Negative charged surface: 308.262	Volume: 394
Hydrophobic surface: 586.379	Hydrophilic surface: 159.554

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.