MMsINC Database Search


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MMsINC code: MMs00433044

Type: Ionized
Formula: C₁₀H₁₁N₂O₆S-

SMILES:

S(=O)(=O)(NC(CC)C(=O)[O-])c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C10H12N2O6S/c1-2-9(10(13)14)11-19(17,18)8-5-3-7(4-6-8)12(15)16/h3-6,9,11H,2H2,1H3,(H,13,14)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9787 kcal/mol

Physical Properties
Molecular Weight: 287.272 g/mol	logS: -2.79836	SlogP: -0.5984	Reactive groups: 0

Topological Properties
Globularity: 0.157561	Sterimol/B1: 3.47921	Sterimol/B2: 3.66608	Sterimol/B3: 4.64668
Sterimol/B4: 5.17135	Sterimol/L: 13.9855

Surface and Volume Properties
Accessible surface: 448.238	Positive charged surface: 183.362	Negative charged surface: 264.875	Volume: 229.5
Hydrophobic surface: 211.344	Hydrophilic surface: 236.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs00433043
ASINEX-ZINC05003542