MMsINC Database Search


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MMsINC code: MMs02741287

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1ccccc1C)c1ccc(cc1)C

InChI:

InChI=1/C22H23N3O3S/c1-17-10-12-20(13-11-17)29(27,28)25(21-9-4-3-7-18(21)2)16-22(26)24-15-19-8-5-6-14-23-19/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)=102.792 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -4.59194	SlogP: 3.47654	Reactive groups: 0

Topological Properties
Globularity: 0.0775515	Sterimol/B1: 2.37794	Sterimol/B2: 3.21661	Sterimol/B3: 5.17453
Sterimol/B4: 9.73632	Sterimol/L: 18.2673

Surface and Volume Properties
Accessible surface: 671.515	Positive charged surface: 409.071	Negative charged surface: 262.444	Volume: 385.25
Hydrophobic surface: 569.18	Hydrophilic surface: 102.335

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.