MMsINC Database Search


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MMsINC code: MMs00216922

Type: Neutral
Formula: C₂₂H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1ccc(cc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C22H23N3O4S/c1-17-5-7-19(8-6-17)25(16-22(26)24-15-18-4-3-13-23-14-18)30(27,28)21-11-9-20(29-2)10-12-21/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)=93.118 kcal/mol

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

Topological Properties
Globularity: 0.0842956	Sterimol/B1: 2.02499	Sterimol/B2: 3.08823	Sterimol/B3: 5.0987
Sterimol/B4: 11.6411	Sterimol/L: 18.7051

Surface and Volume Properties
Accessible surface: 716.77	Positive charged surface: 470.277	Negative charged surface: 246.493	Volume: 393.625
Hydrophobic surface: 599.901	Hydrophilic surface: 116.869

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.