MMsINC Database Search


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MMsINC code: MMs00216905

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1cccc(C)c1C)c1ccccc1

InChI:

InChI=1/C22H23N3O3S/c1-17-8-6-12-21(18(17)2)25(29(27,28)20-10-4-3-5-11-20)16-22(26)24-15-19-9-7-13-23-14-19/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)=105.694 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -4.43902	SlogP: 3.47654	Reactive groups: 0

Topological Properties
Globularity: 0.0994364	Sterimol/B1: 2.42291	Sterimol/B2: 3.20104	Sterimol/B3: 6.09007
Sterimol/B4: 8.96505	Sterimol/L: 17.5399

Surface and Volume Properties
Accessible surface: 661.398	Positive charged surface: 407.928	Negative charged surface: 253.47	Volume: 385.375
Hydrophobic surface: 555.939	Hydrophilic surface: 105.459

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.