MMsINC Database Search


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MMsINC code: MMs00072267

Type: Neutral
Formula: C₁₀H₁₀N₂O₅S

SMILES:

S1CC(NC1c1cc([N+](=O)[O-])c(O)cc1)C(O)=O

InChI:

InChI=1/C10H10N2O5S/c13-8-2-1-5(3-7(8)12(16)17)9-11-6(4-18-9)10(14)15/h1-3,6,9,11,13H,4H2,(H,14,15)/t6-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2728 kcal/mol

Physical Properties
Molecular Weight: 270.265 g/mol	logS: -2.57095	SlogP: 1.1841	Reactive groups: 0

Topological Properties
Globularity: 0.0579341	Sterimol/B1: 3.22797	Sterimol/B2: 3.51384	Sterimol/B3: 3.6388
Sterimol/B4: 5.19256	Sterimol/L: 14.36

Surface and Volume Properties
Accessible surface: 442.381	Positive charged surface: 219.147	Negative charged surface: 223.234	Volume: 216.125
Hydrophobic surface: 170.943	Hydrophilic surface: 271.438

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00072268
ASINEX-ZINC00085496