NCID-ZINC05120787

MMsINC code: MMs02443007

• Type: Neutral
• Formula: C₁₃H₂₀N₂O₆S
• SMILES: S(CC)C1C(O)C(OC1N1C=C(C)C(=O)NC1=O)C(O)CO
• InChI: InChI=1/C13H20N2O6S/c1-3-22-10-8(18)9(7(17)5-16)21-12(10)15-4-6(2)11(19)14-13(15)20/h4,7-10,12,16-18H,3,5H2,1-2H3,(H,14,19,20)/t7-,8+,9+,10-,12+/m1/s1

Potential Energy
Epot(MMFF94)=53.8429 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.377 g/mol
• logS: -1.20769
• SlogP: -0.9973
• Reactive groups: 0

Topological Properties

• Globularity: 0.230849
• Sterimol/B1: 2.40233
• Sterimol/B2: 2.54475
• Sterimol/B3: 5.78348
• Sterimol/B4: 9.70055
• Sterimol/L: 13.0527

Surface and Volume Properties

• Accessible surface: 539.66
• Positive charged surface: 366.077
• Negative charged surface: 173.583
• Volume: 286.25
• Hydrophobic surface: 277.039
• Hydrophilic surface: 262.621

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1