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NCID-ZINC01756804

MMsINC code: MMs02365093

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NC(Cc1ccccc1)C(O)=O)C

InChI:

InChI=1/C19H22N2O5S/c1-27(25,26)21(13-16-10-6-3-7-11-16)14-18(22)20-17(19(23)24)12-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H,20,22)(H,23,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8869 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -3.24026	SlogP: 1.52667	Reactive groups: 0

Topological Properties
Globularity: 0.0903191	Sterimol/B1: 2.49577	Sterimol/B2: 3.15979	Sterimol/B3: 4.22461
Sterimol/B4: 9.9479	Sterimol/L: 14.6142

Surface and Volume Properties
Accessible surface: 628.979	Positive charged surface: 347.71	Negative charged surface: 281.269	Volume: 358.875
Hydrophobic surface: 464.957	Hydrophilic surface: 164.022

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02365094
NCID-ZINC01756804