PUBCHEM-ZINC05134856

MMsINC code: MMs03209831

• Type: Ionized
• Formula: C₆H₅NO₄S-2
• SMILES: S1CC(N=C(C1)C(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C6H7NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)/p-2/t3-/m1/s1

Potential Energy
Epot(MMFF94)=86.7593 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 187.175 g/mol
• logS: -1.66996
• SlogP: -2.9574
• Reactive groups: 0

Topological Properties

• Globularity: 0.127513
• Sterimol/B1: 3.05061
• Sterimol/B2: 3.15211
• Sterimol/B3: 3.16073
• Sterimol/B4: 5.469
• Sterimol/L: 10.1324

Surface and Volume Properties

• Accessible surface: 330.962
• Positive charged surface: 140.466
• Negative charged surface: 190.496
• Volume: 144.625
• Hydrophobic surface: 92.8972
• Hydrophilic surface: 238.0648

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1