MMsINC Database Search


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MMsINC code: MMs02351408

Type: Ionized
Formula: C₉H₇N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1c2c([n+]([O-])cc1)cccc2

InChI:

InChI=1/C9H7N2O3S/c10-15(13,14)9-5-6-11(12)8-4-2-1-3-7(8)9/h1-6H,(H-,10,13,14)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6895 kcal/mol

Physical Properties
Molecular Weight: 223.232 g/mol	logS: -2.55771	SlogP: 0.4448	Reactive groups: 0

Topological Properties
Globularity: 0.0518289	Sterimol/B1: 2.51506	Sterimol/B2: 3.04308	Sterimol/B3: 3.37668
Sterimol/B4: 6.82279	Sterimol/L: 11.0436

Surface and Volume Properties
Accessible surface: 372.669	Positive charged surface: 130.978	Negative charged surface: 237.214	Volume: 180.625
Hydrophobic surface: 236.352	Hydrophilic surface: 136.317

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs02351407
NCID-ZINC01727933