PUBCHEM-ZINC05762666

MMsINC code: MMs03376065

• Type: Neutral
• Formula: C₈H₁₂N₂O₆S₂
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NS(O)(=O)=O
• InChI: InChI=1/C8H12N2O6S2/c1-8(2)4(7(12)13)10-5(11)3(6(10)17-8)9-18(14,15)16/h3-4,6,9H,1-2H3,(H,12,13)(H,14,15,16)/t3-,4+,6-/m1/s1

Potential Energy
Epot(MMFF94)=58.3256 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 296.324 g/mol
• logS: -1.19551
• SlogP: -1.6714
• Reactive groups: 0

Topological Properties

• Globularity: 0.180107
• Sterimol/B1: 2.73511
• Sterimol/B2: 3.52373
• Sterimol/B3: 4.64282
• Sterimol/B4: 4.90313
• Sterimol/L: 11.9855

Surface and Volume Properties

• Accessible surface: 440.239
• Positive charged surface: 181.315
• Negative charged surface: 225.836
• Volume: 218.875
• Hydrophobic surface: 117.681
• Hydrophilic surface: 322.558

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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