NCID-ZINC05201355

MMsINC code: MMs02447454

• Type: Neutral
• Formula: C₁₁H₁₈N₂O₆S
• SMILES: S(C(N1C=CC(=O)NC1=O)C(O)C(O)C(O)CO)CC
• InChI: InChI=1/C11H18N2O6S/c1-2-20-10(9(18)8(17)6(15)5-14)13-4-3-7(16)12-11(13)19/h3-4,6,8-10,14-15,17-18H,2,5H2,1H3,(H,12,16,19)/t6-,8-,9-,10-/m1/s1

Potential Energy
Epot(MMFF94)=83.8645 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 306.339 g/mol
• logS: -0.69672
• SlogP: -1.7939
• Reactive groups: 0

Topological Properties

• Globularity: 0.110999
• Sterimol/B1: 2.03107
• Sterimol/B2: 3.61598
• Sterimol/B3: 4.08809
• Sterimol/B4: 7.62779
• Sterimol/L: 14.5671

Surface and Volume Properties

• Accessible surface: 495.287
• Positive charged surface: 309.786
• Negative charged surface: 185.5
• Volume: 259.125
• Hydrophobic surface: 193.643
• Hydrophilic surface: 301.644

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1