PUBCHEM-ZINC06091135

MMsINC code: MMs03537112

• Type: Ionized
• Formula: C₆H₂ClN₂O₇S-
• SMILES: Clc1cc(S(=O)(=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1/C6H3ClN2O7S/c7-3-1-6(17(14,15)16)5(9(12)13)2-4(3)8(10)11/h1-2H,(H,14,15,16)/p-1

Potential Energy
Epot(MMFF94)=37.9507 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 281.608 g/mol
• logS: -3.82122
• SlogP: 1.0605
• Reactive groups: 0

Topological Properties

• Globularity: 0.0783508
• Sterimol/B1: 2.85313
• Sterimol/B2: 3.12798
• Sterimol/B3: 3.46078
• Sterimol/B4: 5.8169
• Sterimol/L: 10.6365

Surface and Volume Properties

• Accessible surface: 387.561
• Positive charged surface: 49.9536
• Negative charged surface: 337.607
• Volume: 176.875
• Hydrophobic surface: 134.504
• Hydrophilic surface: 253.057

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 3
• 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