PUBCHEM-ZINC02018214

MMsINC code: MMs02853914

• Type: Ionized
• Formula: C₇H₆NO₂S-
• SMILES: Sc1cc(N)ccc1C(=O)[O-]
• InChI: InChI=1/C7H7NO2S/c8-4-1-2-5(7(9)10)6(11)3-4/h1-3,11H,8H2,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=27.217 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.196 g/mol
• logS: -2.35359
• SlogP: -0.079
• Reactive groups: 0

Topological Properties

• Globularity: 0.000408406
• Sterimol/B1: 2.12301
• Sterimol/B2: 2.24699
• Sterimol/B3: 2.69136
• Sterimol/B4: 5.89883
• Sterimol/L: 10.2483

Surface and Volume Properties

• Accessible surface: 325.485
• Positive charged surface: 146.328
• Negative charged surface: 179.157
• Volume: 145.625
• Hydrophobic surface: 124.652
• Hydrophilic surface: 200.833

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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