MMsINC Database Search


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MMsINC code: MMs00087187

Type: Neutral
Formula: C₁₂H₁₂N₂O₅S

SMILES:

S1CCC(NC(=O)c2cc([N+](=O)[O-])c(OC)cc2)C1=O

InChI:

InChI=1/C12H12N2O5S/c1-19-10-3-2-7(6-9(10)14(17)18)11(15)13-8-4-5-20-12(8)16/h2-3,6,8H,4-5H2,1H3,(H,13,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5665 kcal/mol

Physical Properties
Molecular Weight: 296.303 g/mol	logS: -4.10142	SlogP: 1.3653	Reactive groups: 0

Topological Properties
Globularity: 0.0347621	Sterimol/B1: 2.02531	Sterimol/B2: 3.35069	Sterimol/B3: 3.72778
Sterimol/B4: 7.09554	Sterimol/L: 14.9684

Surface and Volume Properties
Accessible surface: 496.043	Positive charged surface: 269.787	Negative charged surface: 226.257	Volume: 246.375
Hydrophobic surface: 290.829	Hydrophilic surface: 205.214

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

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Ions/Tautomers related molecules: no related molecules available.