PUBCHEM-ZINC03871802

MMsINC code: MMs03080723

• Type: Neutral
• Formula: C₁₆H₂₉N₃O₁₄S₂
• SMILES: S(O)(=O)(=O)CCNC(=O)C1NC(CO)C(OC2OC(CO)C(OS(O)(=O)=O)C(O)C2NC(=O)C)C1
• InChI: InChI=1/C16H29N3O14S2/c1-7(22)18-12-13(23)14(33-35(28,29)30)11(6-21)32-16(12)31-10-4-8(19-9(10)5-20)15(24)17-2-3-34(25,26)27/h8-14,16,19-21,23H,2-6H2,1H3,(H,17,24)(H,18,22)(H,25,26,27)(H,28,29,30)/t8-,9-,10-,11+,12-,13-,14-,16+/m1/s1

Potential Energy
Epot(MMFF94)=75.9134 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 551.547 g/mol
• logS: -0.06348
• SlogP: -6.2622
• Reactive groups: 0

Topological Properties

• Globularity: 0.158571
• Sterimol/B1: 2.08484
• Sterimol/B2: 6.5349
• Sterimol/B3: 6.9305
• Sterimol/B4: 7.58242
• Sterimol/L: 17.7432

Surface and Volume Properties

• Accessible surface: 765.907
• Positive charged surface: 478.509
• Negative charged surface: 287.398
• Volume: 421.5
• Hydrophobic surface: 308.419
• Hydrophilic surface: 457.488

Pharmacophoric Properties

• Hydrogen bond donors: 12
• Hydrogen bond acceptors: 15
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0