MMsINC Database Search


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MMsINC code: MMs01528170

Type: Ionized
Formula: C₁₂H₁₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)[O-])c1cc([N+](=O)C)ccc1

InChI:

InChI=1/C12H14N2O5S/c1-13(17)9-4-2-5-10(8-9)20(18,19)14-7-3-6-11(14)12(15)16/h2,4-5,8,11H,3,6-7H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1525 kcal/mol

Physical Properties
Molecular Weight: 298.319 g/mol	logS: -2.43367	SlogP: -0.3702	Reactive groups: 0

Topological Properties
Globularity: 0.176768	Sterimol/B1: 2.54899	Sterimol/B2: 3.77898	Sterimol/B3: 4.02209
Sterimol/B4: 6.88211	Sterimol/L: 12.0262

Surface and Volume Properties
Accessible surface: 448.551	Positive charged surface: 234.165	Negative charged surface: 214.387	Volume: 248.875
Hydrophobic surface: 325.046	Hydrophilic surface: 123.505

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 1
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

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Parent related molecule:

MMs01528169
ENAMINE-ZINC03886864