MMsINC Database Search


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MMsINC code: MMs01226345

Type: Neutral
Formula: C₁₄H₉N₃O₅S

SMILES:

S(CC(=O)c1ccc([N+](=O)[O-])cc1)c1oc(nn1)-c1occc1

InChI:

InChI=1/C14H9N3O5S/c18-11(9-3-5-10(6-4-9)17(19)20)8-23-14-16-15-13(22-14)12-2-1-7-21-12/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.371 kcal/mol

Physical Properties
Molecular Weight: 331.308 g/mol	logS: -7.43198	SlogP: 3.2128	Reactive groups: 0

Topological Properties
Globularity: 0.00190213	Sterimol/B1: 2.37463	Sterimol/B2: 2.37547	Sterimol/B3: 3.57508
Sterimol/B4: 5.34459	Sterimol/L: 19.8313

Surface and Volume Properties
Accessible surface: 547.21	Positive charged surface: 211.489	Negative charged surface: 335.721	Volume: 271.625
Hydrophobic surface: 310.195	Hydrophilic surface: 237.015

Pharmacophoric Properties
Hydrogen bond donors: 0	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.