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MMsINC code: MMs03163564

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

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

InChI:

InChI=1/C21H20N2O3S/c22-27(25,26)20-12-6-16(7-13-20)14-15-23-21(24)19-10-8-18(9-11-19)17-4-2-1-3-5-17/h1-13H,14-15H2,(H,23,24)(H2,22,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5333 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -6.01337	SlogP: 2.97347	Reactive groups: 0

Topological Properties
Globularity: 0.01877	Sterimol/B1: 3.53205	Sterimol/B2: 3.61191	Sterimol/B3: 3.62756
Sterimol/B4: 5.10029	Sterimol/L: 22.8811

Surface and Volume Properties
Accessible surface: 665.375	Positive charged surface: 332.64	Negative charged surface: 321.664	Volume: 353.875
Hydrophobic surface: 492.024	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

MMs03163565
PUBCHEM-ZINC04725616