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MMsINC code: MMs00792963

Type: Neutral
Formula: C₁₉H₁₇N₃O₅S

SMILES:

S(CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C1CC(=O)N(C1=O)c1ccccc1

InChI:

InChI=1/C19H17N3O5S/c23-17(20-13-6-8-15(9-7-13)22(26)27)10-11-28-16-12-18(24)21(19(16)25)14-4-2-1-3-5-14/h1-9,16H,10-12H2,(H,20,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.893 kcal/mol

Physical Properties
Molecular Weight: 399.427 g/mol	logS: -5.55951	SlogP: 2.9887	Reactive groups: 0

Topological Properties
Globularity: 0.0329257	Sterimol/B1: 2.40501	Sterimol/B2: 3.16069	Sterimol/B3: 3.6796
Sterimol/B4: 7.96868	Sterimol/L: 20.0222

Surface and Volume Properties
Accessible surface: 661.893	Positive charged surface: 334.324	Negative charged surface: 327.569	Volume: 347.25
Hydrophobic surface: 444.681	Hydrophilic surface: 217.212

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.