PUBCHEM-ZINC06112917

MMsINC code: MMs03544653

• Type: Ionized
• Formula: C₇H₄NO₄S-
• SMILES: s1ccc(C(=O)[O-])c1\C=C/[N+](=O)[O-]
• InChI: InChI=1/C7H5NO4S/c9-7(10)5-2-4-13-6(5)1-3-8(11)12/h1-4H,(H,9,10)/p-1/b3-1-

Potential Energy
Epot(MMFF94)=31.8416 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 198.178 g/mol
• logS: -2.42824
• SlogP: 0.359
• Reactive groups: 1

Topological Properties

• Globularity: 0.137593
• Sterimol/B1: 3.25413
• Sterimol/B2: 3.3413
• Sterimol/B3: 3.6293
• Sterimol/B4: 4.95084
• Sterimol/L: 10.2637

Surface and Volume Properties

• Accessible surface: 345.811
• Positive charged surface: 121.768
• Negative charged surface: 224.043
• Volume: 153.5
• Hydrophobic surface: 185.251
• Hydrophilic surface: 160.56

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