MMsINC Database Search


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MMsINC code: MMs00209162

Type: Neutral
Formula: C₂₂H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)c1cc(OC)ccc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.287 kcal/mol

Physical Properties
Molecular Weight: 425.509 g/mol	logS: -4.32893	SlogP: 3.17672	Reactive groups: 0

Topological Properties
Globularity: 0.0697327	Sterimol/B1: 2.30134	Sterimol/B2: 2.37946	Sterimol/B3: 5.79271
Sterimol/B4: 11.248	Sterimol/L: 17.3611

Surface and Volume Properties
Accessible surface: 709.262	Positive charged surface: 454.179	Negative charged surface: 255.083	Volume: 392.375
Hydrophobic surface: 591.807	Hydrophilic surface: 117.455

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.