PUBCHEM-ZINC02150326

MMsINC code: MMs02876998

• Type: Ionized
• Formula: C₉H₇N₂O₆S-
• SMILES: S(CCC(=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1/C9H8N2O6S/c12-9(13)3-4-18-8-2-1-6(10(14)15)5-7(8)11(16)17/h1-2,5H,3-4H2,(H,12,13)/p-1

Potential Energy
Epot(MMFF94)=50.7603 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 271.229 g/mol
• logS: -4.12495
• SlogP: 0.7351
• Reactive groups: 0

Topological Properties

• Globularity: 0.0300182
• Sterimol/B1: 2.67785
• Sterimol/B2: 2.75987
• Sterimol/B3: 3.00491
• Sterimol/B4: 6.65986
• Sterimol/L: 14.8583

Surface and Volume Properties

• Accessible surface: 443.821
• Positive charged surface: 144.142
• Negative charged surface: 299.679
• Volume: 208.5
• Hydrophobic surface: 156.69
• Hydrophilic surface: 287.131

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1