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MMsINC code: MMs00370630

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

s1cccc1-c1n(CC(=O)Nc2ccccc2C)c(cc1)CCC(O)=O

InChI:

InChI=1/C20H20N2O3S/c1-14-5-2-3-6-16(14)21-19(23)13-22-15(9-11-20(24)25)8-10-17(22)18-7-4-12-26-18/h2-8,10,12H,9,11,13H2,1H3,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6272 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -3.96245	SlogP: 4.44729	Reactive groups: 0

Topological Properties
Globularity: 0.169682	Sterimol/B1: 2.16788	Sterimol/B2: 6.18405	Sterimol/B3: 6.4271
Sterimol/B4: 7.63025	Sterimol/L: 13.7949

Surface and Volume Properties
Accessible surface: 619.544	Positive charged surface: 345.482	Negative charged surface: 274.062	Volume: 347.125
Hydrophobic surface: 502.263	Hydrophilic surface: 117.281

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00370631
ASINEX-ZINC04784049