CHEMSTAR-ZINC01680880

MMsINC code: MMs01079010

• Type: Neutral
• Formula: C₆H₄ClNO₅S
• SMILES: Clc1ccc([N+](=O)[O-])cc1S(O)(=O)=O
• InChI: InChI=1/C6H4ClNO5S/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h1-3H,(H,11,12,13)

Potential Energy
Epot(MMFF94)=32.0025 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 237.619 g/mol
• logS: -2.95947
• SlogP: 0.9292
• Reactive groups: 0

Topological Properties

• Globularity: 0.035124
• Sterimol/B1: 2.4156
• Sterimol/B2: 3.34853
• Sterimol/B3: 3.37125
• Sterimol/B4: 5.24367
• Sterimol/L: 11.2945

Surface and Volume Properties

• Accessible surface: 361.158
• Positive charged surface: 101.82
• Negative charged surface: 259.338
• Volume: 158.75
• Hydrophobic surface: 166.041
• Hydrophilic surface: 195.117

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