PUBCHEM-ZINC06488586

MMsINC code: MMs03763315

• Type: Neutral
• Formula: C₆H₁₂N₂O₄S
• 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)/t3-,4+,5-/m1/s1

Potential Energy
Epot(MMFF94)=51.9992 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 208.238 g/mol
• logS: -0.29147
• SlogP: -1.8821
• Reactive groups: 0

Topological Properties

• Globularity: 0.13029
• Sterimol/B1: 2.42142
• Sterimol/B2: 3.03915
• Sterimol/B3: 3.33452
• Sterimol/B4: 5.96505
• Sterimol/L: 10.8503

Surface and Volume Properties

• Accessible surface: 373.712
• Positive charged surface: 218.683
• Negative charged surface: 155.029
• Volume: 167.625
• Hydrophobic surface: 118.41
• Hydrophilic surface: 255.302

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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