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MMsINC code: MMs01701543

Type: Neutral
Formula: C₁₈H₁₉N₃O₄S

SMILES:

S(C)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1N1CCOCC1

InChI:

InChI=1/C18H19N3O4S/c1-26-17-7-6-13(12-16(17)21(23)24)18(22)19-14-4-2-3-5-15(14)20-8-10-25-11-9-20/h2-7,12H,8-11H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.077 kcal/mol

Physical Properties
Molecular Weight: 373.433 g/mol	logS: -5.38539	SlogP: 3.4056	Reactive groups: 0

Topological Properties
Globularity: 0.063626	Sterimol/B1: 2.60683	Sterimol/B2: 2.83026	Sterimol/B3: 4.68215
Sterimol/B4: 8.404	Sterimol/L: 15.1331

Surface and Volume Properties
Accessible surface: 598.189	Positive charged surface: 346.728	Negative charged surface: 251.461	Volume: 332.25
Hydrophobic surface: 443.74	Hydrophilic surface: 154.449

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.