PUBCHEM-ZINC04533711

MMsINC code: MMs03130762

• 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)=30.9951 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: 0.105463
• Sterimol/B1: 2.23291
• Sterimol/B2: 3.65433
• Sterimol/B3: 3.8941
• Sterimol/B4: 8.67707
• Sterimol/L: 13.9817

Surface and Volume Properties

• Accessible surface: 529.956
• Positive charged surface: 265.87
• Negative charged surface: 264.085
• Volume: 262.875
• Hydrophobic surface: 155.694
• Hydrophilic surface: 374.262

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