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MMsINC code: MMs01375902

Type: Neutral
Formula: C₂₂H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C22H20N2O4S/c23-29(27,28)20-12-6-16(7-13-20)14-15-24-22(26)19-10-8-18(9-11-19)21(25)17-4-2-1-3-5-17/h1-13H,14-15H2,(H,24,26)(H2,23,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2969 kcal/mol

Physical Properties
Molecular Weight: 408.478 g/mol	logS: -5.6598	SlogP: 2.53747	Reactive groups: 0

Topological Properties
Globularity: 0.0236452	Sterimol/B1: 2.46421	Sterimol/B2: 3.59764	Sterimol/B3: 3.65477
Sterimol/B4: 7.83054	Sterimol/L: 22.2842

Surface and Volume Properties
Accessible surface: 689.535	Positive charged surface: 360.479	Negative charged surface: 329.056	Volume: 371.375
Hydrophobic surface: 477.794	Hydrophilic surface: 211.741

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01375903
ENAMINE-ZINC03329775