MMsINC Database Search


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MMsINC code: MMs02440600

Type: Ionized
Formula: C₈H₉N₂O₄S-

SMILES:

S(=O)(=O)([O-])C(N(N=O)c1ccccc1)C

InChI:

InChI=1/C8H10N2O4S/c1-7(15(12,13)14)10(9-11)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13,14)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7905 kcal/mol

Physical Properties
Molecular Weight: 229.236 g/mol	logS: -1.9147	SlogP: 1.0656	Reactive groups: 0

Topological Properties
Globularity: 0.170654	Sterimol/B1: 2.77108	Sterimol/B2: 3.65588	Sterimol/B3: 4.51271
Sterimol/B4: 4.88302	Sterimol/L: 11.261

Surface and Volume Properties
Accessible surface: 393.3	Positive charged surface: 151.258	Negative charged surface: 242.042	Volume: 186
Hydrophobic surface: 272.632	Hydrophilic surface: 120.668

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02440599
NCID-ZINC05104257