NCID-ZINC05085236

MMsINC code: MMs02438678

• Type: Neutral
• Formula: C₁₂H₂₀N₂O₇S
• SMILES: S(C(N1C=CC(=O)NC1=O)C(O)C(O)C(O)C(O)CO)CC
• InChI: InChI=1/C12H20N2O7S/c1-2-22-11(14-4-3-7(17)13-12(14)21)10(20)9(19)8(18)6(16)5-15/h3-4,6,8-11,15-16,18-20H,2,5H2,1H3,(H,13,17,21)/t6-,8-,9-,10+,11+/m1/s1

Potential Energy
Epot(MMFF94)=86.71 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.365 g/mol
• logS: -0.49418
• SlogP: -2.433
• Reactive groups: 0

Topological Properties

• Globularity: 0.106872
• Sterimol/B1: 2.10292
• Sterimol/B2: 3.13638
• Sterimol/B3: 4.53139
• Sterimol/B4: 7.78253
• Sterimol/L: 15.8184

Surface and Volume Properties

• Accessible surface: 528.388
• Positive charged surface: 320.807
• Negative charged surface: 207.581
• Volume: 282.5
• Hydrophobic surface: 188.148
• Hydrophilic surface: 340.24

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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