MMsINC Database Search


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MMsINC code: MMs01400485

Type: Neutral
Formula: C₁₉H₂₀N₂O₅S

SMILES:

S(CC(OCC(=O)Nc1cccc([N+](=O)[O-])c1C)=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H20N2O5S/c1-12-7-8-15(9-13(12)2)27-11-19(23)26-10-18(22)20-16-5-4-6-17(14(16)3)21(24)25/h4-9H,10-11H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.323 kcal/mol

Physical Properties
Molecular Weight: 388.444 g/mol	logS: -6.70942	SlogP: 3.79406	Reactive groups: 1

Topological Properties
Globularity: 0.00927982	Sterimol/B1: 2.61096	Sterimol/B2: 3.1734	Sterimol/B3: 3.21499
Sterimol/B4: 5.79797	Sterimol/L: 22.1425

Surface and Volume Properties
Accessible surface: 666.722	Positive charged surface: 353.164	Negative charged surface: 313.558	Volume: 350.875
Hydrophobic surface: 480.911	Hydrophilic surface: 185.811

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.