MMsINC Database Search


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MMsINC code: MMs02190961

Type: Neutral
Formula: C₁₃H₁₈N₂O₅S

SMILES:

S(=O)(=O)(CC(N1CCOCC1)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C13H18N2O5S/c1-11(14-6-8-20-9-7-14)10-21(18,19)13-5-3-2-4-12(13)15(16)17/h2-5,11H,6-10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.896 kcal/mol

Physical Properties
Molecular Weight: 314.362 g/mol	logS: -2.83238	SlogP: 1.0892	Reactive groups: 0

Topological Properties
Globularity: 0.169018	Sterimol/B1: 2.17376	Sterimol/B2: 2.96918	Sterimol/B3: 6.20401
Sterimol/B4: 6.25126	Sterimol/L: 12.7675

Surface and Volume Properties
Accessible surface: 476.341	Positive charged surface: 283.764	Negative charged surface: 192.577	Volume: 269.75
Hydrophobic surface: 340.684	Hydrophilic surface: 135.657

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs02190962
NANOSIN-ZINC00231614