PUBCHEM-ZINC03122109

MMsINC code: MMs02996724

• Type: Ionized
• Formula: C₇H₄NO₃S-
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C#N
• InChI: InChI=1/C7H5NO3S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,(H,9,10,11)/p-1

Potential Energy
Epot(MMFF94)=30.7502 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 182.179 g/mol
• logS: -1.8574
• SlogP: 0.462384
• Reactive groups: 0

Topological Properties

• Globularity: 0.038351
• Sterimol/B1: 2.43463
• Sterimol/B2: 2.53913
• Sterimol/B3: 3.22827
• Sterimol/B4: 4.86267
• Sterimol/L: 11.2522

Surface and Volume Properties

• Accessible surface: 334.357
• Positive charged surface: 109.399
• Negative charged surface: 224.958
• Volume: 144.125
• Hydrophobic surface: 140.922
• Hydrophilic surface: 193.435

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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