MMsINC Database Search


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MMsINC code: MMs00200980

Type: Neutral
Formula: C₂₂H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)c1ccccc1OCC)c1ccccc1

InChI:

InChI=1/C22H23N3O4S/c1-2-29-21-11-7-6-10-20(21)25(30(27,28)19-8-4-3-5-9-19)17-22(26)24-16-18-12-14-23-15-13-18/h3-15H,2,16-17H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.568 kcal/mol

Physical Properties
Molecular Weight: 425.509 g/mol	logS: -4.18222	SlogP: 3.2584	Reactive groups: 0

Topological Properties
Globularity: 0.153223	Sterimol/B1: 2.32466	Sterimol/B2: 2.50357	Sterimol/B3: 7.16345
Sterimol/B4: 10.4629	Sterimol/L: 16.6953

Surface and Volume Properties
Accessible surface: 688.967	Positive charged surface: 440.392	Negative charged surface: 248.575	Volume: 396.25
Hydrophobic surface: 575.596	Hydrophilic surface: 113.371

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.