MMsINC Database Search


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MMsINC code: MMs01223233

Type: Ionized
Formula: C₁₃H₁₃N₂O₆S-

SMILES:

S(CC(=O)[O-])c1ccc(cc1[N+](=O)[O-])C(=O)N1CCOCC1

InChI:

InChI=1/C13H14N2O6S/c16-12(17)8-22-11-2-1-9(7-10(11)15(19)20)13(18)14-3-5-21-6-4-14/h1-2,7H,3-6,8H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8946 kcal/mol

Physical Properties
Molecular Weight: 325.321 g/mol	logS: -3.78442	SlogP: -0.0908	Reactive groups: 0

Topological Properties
Globularity: 0.108677	Sterimol/B1: 2.18639	Sterimol/B2: 4.26707	Sterimol/B3: 5.18627
Sterimol/B4: 5.65859	Sterimol/L: 15.3617

Surface and Volume Properties
Accessible surface: 522.993	Positive charged surface: 266.008	Negative charged surface: 256.985	Volume: 269.75
Hydrophobic surface: 277.225	Hydrophilic surface: 245.768

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

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Parent related molecule:

MMs01223232
ENAMINE-ZINC00078126