MMsINC Database Search


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MMsINC code: MMs00202068

Type: Neutral
Formula: C₂₂H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NCc1ccncc1)c1ccc(OC)cc1

InChI:

InChI=1/C22H23N3O4S/c1-29-20-7-9-21(10-8-20)30(27,28)25(16-19-5-3-2-4-6-19)17-22(26)24-15-18-11-13-23-14-12-18/h2-14H,15-17H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8842 kcal/mol

Physical Properties
Molecular Weight: 425.509 g/mol	logS: -3.79905	SlogP: 3.1303	Reactive groups: 0

Topological Properties
Globularity: 0.0970958	Sterimol/B1: 2.40033	Sterimol/B2: 2.44247	Sterimol/B3: 5.70352
Sterimol/B4: 13.5713	Sterimol/L: 16.4321

Surface and Volume Properties
Accessible surface: 694.308	Positive charged surface: 460.02	Negative charged surface: 234.289	Volume: 394.75
Hydrophobic surface: 581.54	Hydrophilic surface: 112.768

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.