MMsINC Database Search


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MMsINC code: MMs01801488

Type: Neutral
Formula: C₁₃H₁₄N₂O₄S

SMILES:

S(Oc1c2ncccc2ccc1)(=O)(=O)N1CCOCC1

InChI:

InChI=1/C13H14N2O4S/c16-20(17,15-7-9-18-10-8-15)19-12-5-1-3-11-4-2-6-14-13(11)12/h1-6H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2216 kcal/mol

Physical Properties
Molecular Weight: 294.331 g/mol	logS: -2.31124	SlogP: 1.1906	Reactive groups: 0

Topological Properties
Globularity: 0.108048	Sterimol/B1: 2.44895	Sterimol/B2: 2.50102	Sterimol/B3: 4.66024
Sterimol/B4: 6.80198	Sterimol/L: 13.9507

Surface and Volume Properties
Accessible surface: 465.319	Positive charged surface: 304.857	Negative charged surface: 155.496	Volume: 251.375
Hydrophobic surface: 378.026	Hydrophilic surface: 87.293

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.