MMsINC Database Search


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MMsINC code: MMs00293004

Type: Neutral
Formula: C₁₁H₉N₃O₄S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C11H9N3O4S/c15-14(16)9-4-3-5-10(8-9)19(17,18)13-11-6-1-2-7-12-11/h1-8H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8142 kcal/mol

Physical Properties
Molecular Weight: 279.276 g/mol	logS: -2.89007	SlogP: 1.7906	Reactive groups: 0

Topological Properties
Globularity: 0.146015	Sterimol/B1: 2.3088	Sterimol/B2: 4.45731	Sterimol/B3: 5.21275
Sterimol/B4: 5.61827	Sterimol/L: 11.6043

Surface and Volume Properties
Accessible surface: 440.341	Positive charged surface: 192.394	Negative charged surface: 247.947	Volume: 225.5
Hydrophobic surface: 277.166	Hydrophilic surface: 163.175

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.