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MMsINC code: MMs00864510

Type: Neutral
Formula: C₂₃H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1ccc(cc1)C#Cc1ccccc1

InChI:

InChI=1/C23H20N2O3S/c24-29(27,28)22-14-10-20(11-15-22)16-17-25-23(26)21-12-8-19(9-13-21)7-6-18-4-2-1-3-5-18/h1-5,8-15H,16-17H2,(H,25,26)(H2,24,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1325 kcal/mol

Physical Properties
Molecular Weight: 404.49 g/mol	logS: -6.25669	SlogP: 2.70628	Reactive groups: 0

Topological Properties
Globularity: 0.01401	Sterimol/B1: 3.5536	Sterimol/B2: 3.61279	Sterimol/B3: 3.62475
Sterimol/B4: 5.35627	Sterimol/L: 25.3731

Surface and Volume Properties
Accessible surface: 732.381	Positive charged surface: 374.825	Negative charged surface: 357.557	Volume: 383.25
Hydrophobic surface: 559.03	Hydrophilic surface: 173.351

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00864511
CHEMDIV-ZINC01220239