MMsINC Database Search


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MMsINC code: MMs03181485

Type: Ionized
Formula: C₈H₁₀N₃O₆S-

SMILES:

S=C1N(C=NC1[N+](=O)[O-])C1OC(CO)C(O)C1[O-]

InChI:

InChI=1/C8H10N3O6S/c12-1-3-4(13)5(14)7(17-3)10-2-9-6(8(10)18)11(15)16/h2-7,12-13H,1H2/q-1/t3-,4+,5+,6+,7+/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1873 kcal/mol

Physical Properties
Molecular Weight: 276.249 g/mol	logS: -1.71515	SlogP: -1.8623	Reactive groups: 1

Topological Properties
Globularity: 0.126951	Sterimol/B1: 2.18809	Sterimol/B2: 4.18088	Sterimol/B3: 5.11147
Sterimol/B4: 5.76519	Sterimol/L: 13.1292

Surface and Volume Properties
Accessible surface: 434.76	Positive charged surface: 197.066	Negative charged surface: 237.694	Volume: 211.25
Hydrophobic surface: 135.333	Hydrophilic surface: 299.427

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 0
Chiral centers: 5

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:

Parent related molecule:

MMs03181482
PUBCHEM-ZINC04879992