MMsINC Database Search


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MMsINC code: MMs00570318

Type: Neutral
Formula: C₁₅H₁₆N₂O₅S

SMILES:

S(=O)(=O)(NCCOc1ccccc1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H16N2O5S/c18-17(19)14-8-6-13(7-9-14)12-23(20,21)16-10-11-22-15-4-2-1-3-5-15/h1-9,16H,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5404 kcal/mol

Physical Properties
Molecular Weight: 336.368 g/mol	logS: -3.80185	SlogP: 2.3596	Reactive groups: 0

Topological Properties
Globularity: 0.0221075	Sterimol/B1: 2.74871	Sterimol/B2: 3.50069	Sterimol/B3: 3.898
Sterimol/B4: 4.22196	Sterimol/L: 19.8457

Surface and Volume Properties
Accessible surface: 582.727	Positive charged surface: 291.025	Negative charged surface: 291.702	Volume: 294.125
Hydrophobic surface: 421.43	Hydrophilic surface: 161.297

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.