MMsINC Database Search


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MMsINC code: MMs00205532

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S₂

SMILES:

S(C)c1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)c2ccc(cc2)C)cc1

InChI:

InChI=1/C22H23N3O3S2/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)=86.623 kcal/mol

Physical Properties
Molecular Weight: 441.576 g/mol	logS: -5.29995	SlogP: 3.89002	Reactive groups: 0

Topological Properties
Globularity: 0.0825819	Sterimol/B1: 2.02966	Sterimol/B2: 3.1037	Sterimol/B3: 5.08993
Sterimol/B4: 11.7838	Sterimol/L: 19.3072

Surface and Volume Properties
Accessible surface: 732.264	Positive charged surface: 431.567	Negative charged surface: 300.697	Volume: 408.375
Hydrophobic surface: 582.686	Hydrophilic surface: 149.578

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.