PUBCHEM-ZINC04533708

MMsINC code: MMs03130758

• Type: Neutral
• Formula: C₈H₁₅NO₁₂S₂
• SMILES: S(OC(C(NC(=O)C)C=O)C(O)C(O)COS(O)(=O)=O)(O)(=O)=O
• InChI: InChI=1/C8H15NO12S2/c1-4(11)9-5(2-10)8(21-23(17,18)19)7(13)6(12)3-20-22(14,15)16/h2,5-8,12-13H,3H2,1H3,(H,9,11)(H,14,15,16)(H,17,18,19)/t5-,6+,7+,8-/m0/s1

Potential Energy
Epot(MMFF94)=23.9039 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.335 g/mol
• logS: 0.05184
• SlogP: -4.7122
• Reactive groups: 1

Topological Properties

• Globularity: 0.101384
• Sterimol/B1: 2.57122
• Sterimol/B2: 3.57151
• Sterimol/B3: 5.1188
• Sterimol/B4: 5.19654
• Sterimol/L: 15.6628

Surface and Volume Properties

• Accessible surface: 531.178
• Positive charged surface: 266.52
• Negative charged surface: 264.658
• Volume: 265.25
• Hydrophobic surface: 140.638
• Hydrophilic surface: 390.54

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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