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MMsINC code: MMs00209591

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)CN(Cc2ccccc2)Cc2ccccc2)cc1

InChI:

InChI=1/C22H23N3O3S/c23-29(27,28)21-13-11-20(12-14-21)24-22(26)17-25(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h1-14H,15-17H2,(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)=100.314 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -5.24727	SlogP: 3.5077	Reactive groups: 0

Topological Properties
Globularity: 0.13338	Sterimol/B1: 2.097	Sterimol/B2: 3.25126	Sterimol/B3: 5.40328
Sterimol/B4: 7.27471	Sterimol/L: 18.2603

Surface and Volume Properties
Accessible surface: 655.452	Positive charged surface: 396.955	Negative charged surface: 258.497	Volume: 382.25
Hydrophobic surface: 489.625	Hydrophilic surface: 165.827

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

MMs00209592
ASINEX-ZINC00891554