MMsINC Database Search


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MMsINC code: MMs03181486

Type: Neutral
Formula: C₈H₁₁N₃O₆S

SMILES:

[S-]c1[n+](c[nH]c1[N+](=O)[O-])C1OC(CO)C(O)C1O

InChI:

InChI=1/C8H11N3O6S/c12-1-3-4(13)5(14)7(17-3)10-2-9-6(8(10)18)11(15)16/h2-5,7,12-14,18H,1H2/t3-,4+,5-,7-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8558 kcal/mol

Physical Properties
Molecular Weight: 277.257 g/mol	logS: -1.98784	SlogP: -2.1768	Reactive groups: 0

Topological Properties
Globularity: 0.0944137	Sterimol/B1: 2.54759	Sterimol/B2: 3.11277	Sterimol/B3: 4.11652
Sterimol/B4: 5.98296	Sterimol/L: 13.2217

Surface and Volume Properties
Accessible surface: 440.929	Positive charged surface: 261.607	Negative charged surface: 179.322	Volume: 213.25
Hydrophobic surface: 105.304	Hydrophilic surface: 335.625

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 1	Basic groups: 2
Chiral centers: 4

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

MMs03181488
PUBCHEM-ZINC04879994