MMsINC Database Search


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MMsINC code: MMs01632705

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1cc(ccc1C)C(=O)NCc1ncccc1

InChI:

InChI=1/C22H23N3O3S/c1-3-25(20-10-5-4-6-11-20)29(27,28)21-15-18(13-12-17(21)2)22(26)24-16-19-9-7-8-14-23-19/h4-15H,3,16H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.224 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -4.41879	SlogP: 3.80162	Reactive groups: 0

Topological Properties
Globularity: 0.126678	Sterimol/B1: 2.56462	Sterimol/B2: 5.44591	Sterimol/B3: 6.56442
Sterimol/B4: 7.29883	Sterimol/L: 16.8517

Surface and Volume Properties
Accessible surface: 670.311	Positive charged surface: 396.964	Negative charged surface: 273.347	Volume: 382.5
Hydrophobic surface: 554.982	Hydrophilic surface: 115.329

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.