MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03181482

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)=100.013 kcal/mol

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

Topological Properties
Globularity: 0.0845923	Sterimol/B1: 2.92563	Sterimol/B2: 3.27721	Sterimol/B3: 3.43071
Sterimol/B4: 5.98459	Sterimol/L: 12.3034

Surface and Volume Properties
Accessible surface: 430.038	Positive charged surface: 242.981	Negative charged surface: 187.057	Volume: 211.125
Hydrophobic surface: 91.5345	Hydrophilic surface: 338.5035

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

search links for this molecule:

Ions/Tautomers related molecules

MMs03181483
PUBCHEM-ZINC04879992