SIAL-ZINC04533944

MMsINC code: MMs03918958

• Type: Neutral
• Formula: C₈H₁₅NO₁₂S₂
• SMILES: S(OC(C(O)C(NC(=O)C)C=O)C(O)COS(O)(=O)=O)(O)(=O)=O
• InChI: InChI=1/C8H15NO12S2/c1-4(11)9-5(2-10)7(13)8(21-23(17,18)19)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)=35.6507 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: 0.102091
• Sterimol/B1: 3.53943
• Sterimol/B2: 3.63628
• Sterimol/B3: 3.67715
• Sterimol/B4: 6.78759
• Sterimol/L: 14.9035

Surface and Volume Properties

• Accessible surface: 529.224
• Positive charged surface: 249.395
• Negative charged surface: 279.829
• Volume: 264
• Hydrophobic surface: 135.01
• Hydrophilic surface: 394.214

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