APOLLO-ZINC03875662

MMsINC code: MMs00056189

• Type: Neutral
• Formula: C₆H₅ClN₂O₄S
• SMILES: Clc1ccc(S(=O)(=O)N)cc1[N+](=O)[O-]
• InChI: InChI=1/C6H5ClN2O4S/c7-5-2-1-4(14(8,12)13)3-6(5)9(10)11/h1-3H,(H2,8,12,13)

Potential Energy
Epot(MMFF94)=23.2776 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 236.635 g/mol
• logS: -3.13601
• SlogP: 0.8956
• Reactive groups: 0

Topological Properties

• Globularity: 0.0820186
• Sterimol/B1: 2.84581
• Sterimol/B2: 2.87244
• Sterimol/B3: 3.19178
• Sterimol/B4: 6.00094
• Sterimol/L: 10.9648

Surface and Volume Properties

• Accessible surface: 366.67
• Positive charged surface: 120.939
• Negative charged surface: 245.731
• Volume: 166.375
• Hydrophobic surface: 160.392
• Hydrophilic surface: 206.278

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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