MMsINC Database Search


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MMsINC code: MMs02403814

Type: Ionized
Formula: C₈H₉N₂O₅S-

SMILES:

S(=O)(=O)([O-])C(Nc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C8H10N2O5S/c1-6(16(13,14)15)9-7-2-4-8(5-3-7)10(11)12/h2-6,9H,1H3,(H,13,14,15)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1504 kcal/mol

Physical Properties
Molecular Weight: 245.235 g/mol	logS: -2.27158	SlogP: 0.8979	Reactive groups: 0

Topological Properties
Globularity: 0.0804762	Sterimol/B1: 2.29563	Sterimol/B2: 3.10735	Sterimol/B3: 4.55504
Sterimol/B4: 4.71723	Sterimol/L: 12.9112

Surface and Volume Properties
Accessible surface: 412.688	Positive charged surface: 156.511	Negative charged surface: 256.177	Volume: 192.375
Hydrophobic surface: 194.796	Hydrophilic surface: 217.892

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs02403813
NCID-ZINC04774486