PUBCHEM-ZINC06488586

MMsINC code: MMs03763316

• Type: Ionized
• Formula: C₆H₁₁N₂O₄S-
• SMILES: S(=O)(=O)([O-])C1NC(C(=O)N)C(C1)C
• InChI: InChI=1/C6H12N2O4S/c1-3-2-4(13(10,11)12)8-5(3)6(7)9/h3-5,8H,2H2,1H3,(H2,7,9)(H,10,11,12)/p-1/t3-,4+,5-/m1/s1

Potential Energy
Epot(MMFF94)=52.1946 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 207.23 g/mol
• logS: -0.36299
• SlogP: -1.659
• Reactive groups: 0

Topological Properties

• Globularity: 0.175703
• Sterimol/B1: 2.33586
• Sterimol/B2: 3.02627
• Sterimol/B3: 3.34844
• Sterimol/B4: 6.45733
• Sterimol/L: 10.5398

Surface and Volume Properties

• Accessible surface: 365.688
• Positive charged surface: 195.668
• Negative charged surface: 170.02
• Volume: 164.5
• Hydrophobic surface: 121.074
• Hydrophilic surface: 244.614

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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