MAYBRIDGE-ZINC01024446

MMsINC code: MMs02148087

• Type: Ionized
• Formula: C₅H₂NO₄S-
• SMILES: s1cc(cc1[N+](=O)[O-])C(=O)[O-]
• InChI: InChI=1/C5H3NO4S/c7-5(8)3-1-4(6(9)10)11-2-3/h1-2H,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=22.6452 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.14 g/mol
• logS: -2.36997
• SlogP: 0.0198
• Reactive groups: 0

Topological Properties

• Globularity: 3.26347e-08
• Sterimol/B1: 2.18481
• Sterimol/B2: 2.18519
• Sterimol/B3: 3.02716
• Sterimol/B4: 4.69147
• Sterimol/L: 10.488

Surface and Volume Properties

• Accessible surface: 302.55
• Positive charged surface: 71.7191
• Negative charged surface: 230.831
• Volume: 121.375
• Hydrophobic surface: 120.617
• Hydrophilic surface: 181.933

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