MAYBRIDGE-ZINC04271725

MMsINC code: MMs02162658

• Type: Ionized
• Formula: C₈H₄NO₂S-
• SMILES: s1c2ncccc2cc1C(=O)[O-]
• InChI: InChI=1/C8H5NO2S/c10-8(11)6-4-5-2-1-3-9-7(5)12-6/h1-4H,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=29.3733 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 178.191 g/mol
• logS: -2.77444
• SlogP: 0.6598
• Reactive groups: 0

Topological Properties

• Globularity: 1.58208e-08
• Sterimol/B1: 2.18463
• Sterimol/B2: 2.18536
• Sterimol/B3: 3.26728
• Sterimol/B4: 4.41587
• Sterimol/L: 11.0089

Surface and Volume Properties

• Accessible surface: 331.704
• Positive charged surface: 139.394
• Negative charged surface: 186.487
• Volume: 146.875
• Hydrophobic surface: 213.124
• Hydrophilic surface: 118.58

Pharmacophoric Properties

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