CHEMBLOCK-ZINC01555313

MMsINC code: MMs00528406

• Type: Neutral
• Formula: C₆H₃ClN₂O₇S
• SMILES: Clc1c([N+](=O)[O-])cc(S(O)(=O)=O)cc1[N+](=O)[O-]
• InChI: InChI=1/C6H3ClN2O7S/c7-6-4(8(10)11)1-3(17(14,15)16)2-5(6)9(12)13/h1-2H,(H,14,15,16)

Potential Energy
Epot(MMFF94)=59.7351 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 282.616 g/mol
• logS: -3.7497
• SlogP: 0.8374
• Reactive groups: 0

Topological Properties

• Globularity: 0.0419736
• Sterimol/B1: 2.57511
• Sterimol/B2: 3.00326
• Sterimol/B3: 4.14764
• Sterimol/B4: 6.54151
• Sterimol/L: 11.1242

Surface and Volume Properties

• Accessible surface: 386.76
• Positive charged surface: 88.0332
• Negative charged surface: 298.727
• Volume: 177
• Hydrophobic surface: 121.236
• Hydrophilic surface: 265.524

Pharmacophoric Properties

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