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MMsINC code: MMs01722290

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)C(=O)NC(C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H20N2O3S/c1-15(16-7-9-18(10-8-16)17-5-3-2-4-6-17)23-21(24)19-11-13-20(14-12-19)27(22,25)26/h2-15H,1H3,(H,23,24)(H2,22,25,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2391 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -6.27911	SlogP: 3.5875	Reactive groups: 0

Topological Properties
Globularity: 0.039209	Sterimol/B1: 2.18042	Sterimol/B2: 2.29632	Sterimol/B3: 5.05814
Sterimol/B4: 8.17772	Sterimol/L: 19.4245

Surface and Volume Properties
Accessible surface: 652.775	Positive charged surface: 317.067	Negative charged surface: 325.451	Volume: 355.625
Hydrophobic surface: 465.891	Hydrophilic surface: 186.884

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01722291
ENAMINE-ZINC07063786