MMsINC Database Search


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MMsINC code: MMs00996824

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S

SMILES:

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

InChI:

InChI=1/C22H23N3O3S/c1-18-7-9-21(10-8-18)29(27,28)25(16-20-5-3-2-4-6-20)17-22(26)24-15-19-11-13-23-14-12-19/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)=67.6273 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -4.22259	SlogP: 3.43012	Reactive groups: 0

Topological Properties
Globularity: 0.0841473	Sterimol/B1: 2.34572	Sterimol/B2: 2.62959	Sterimol/B3: 5.17474
Sterimol/B4: 12.3711	Sterimol/L: 16.449

Surface and Volume Properties
Accessible surface: 685.524	Positive charged surface: 427.503	Negative charged surface: 258.021	Volume: 386.375
Hydrophobic surface: 581.637	Hydrophilic surface: 103.887

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.