MMsINC Database Search


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MMsINC code: MMs03161509

Type: Neutral
Formula: C₁₅H₁₆N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccccc1OCC)c1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C15H16N2O5S/c1-3-22-14-7-5-4-6-13(14)16-23(20,21)15-10-12(17(18)19)9-8-11(15)2/h4-10,16H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6773 kcal/mol

Physical Properties
Molecular Weight: 336.368 g/mol	logS: -4.37501	SlogP: 3.10272	Reactive groups: 0

Topological Properties
Globularity: 0.241338	Sterimol/B1: 3.25005	Sterimol/B2: 3.55894	Sterimol/B3: 5.54574
Sterimol/B4: 7.27543	Sterimol/L: 13.7669

Surface and Volume Properties
Accessible surface: 534.171	Positive charged surface: 266.776	Negative charged surface: 267.395	Volume: 289.75
Hydrophobic surface: 356.8	Hydrophilic surface: 177.371

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