NCID-ZINC05890541

MMsINC code: MMs02510586

• Type: Neutral
• Formula: C₁₆H₃₀N₂O₉S
• SMILES: S(CCCOC1(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1)C(O)=O)CCN
• InChI: InChI=1/C16H30N2O9S/c1-9(20)18-12-10(21)7-16(15(24)25,26-4-2-5-28-6-3-17)27-14(12)13(23)11(22)8-19/h10-14,19,21-23H,2-8,17H2,1H3,(H,18,20)(H,24,25)/t10-,11-,12-,13-,14+,16-/m1/s1

Potential Energy
Epot(MMFF94)=113.112 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.487 g/mol
• logS: -0.53301
• SlogP: -2.7655
• Reactive groups: 0

Topological Properties

• Globularity: 0.105119
• Sterimol/B1: 3.67983
• Sterimol/B2: 5.24881
• Sterimol/B3: 5.69118
• Sterimol/B4: 6.51724
• Sterimol/L: 19.4336

Surface and Volume Properties

• Accessible surface: 692.414
• Positive charged surface: 503.009
• Negative charged surface: 189.405
• Volume: 375.25
• Hydrophobic surface: 329.541
• Hydrophilic surface: 362.873

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0