PUBCHEM-ZINC03872711

MMsINC code: MMs03081416

• Type: Neutral
• Formula: C₁₃H₂₃N₃O₉S
• SMILES: S(N=O)C(C(NC(OC)=O)C(=O)NC1C(O)C(O)C(OC1O)CO)(C)C
• InChI: InChI=1/C13H23N3O9S/c1-13(2,26-16-23)9(15-12(22)24-3)10(20)14-6-8(19)7(18)5(4-17)25-11(6)21/h5-9,11,17-19,21H,4H2,1-3H3,(H,14,20)(H,15,22)/t5-,6-,7+,8-,9+,11-/m0/s1

Potential Energy
Epot(MMFF94)=97.0643 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.405 g/mol
• logS: -1.56019
• SlogP: -2.1797
• Reactive groups: 0

Topological Properties

• Globularity: 0.114237
• Sterimol/B1: 3.01122
• Sterimol/B2: 4.21882
• Sterimol/B3: 4.87621
• Sterimol/B4: 6.73484
• Sterimol/L: 16.8597

Surface and Volume Properties

• Accessible surface: 601.791
• Positive charged surface: 391.44
• Negative charged surface: 210.351
• Volume: 328.625
• Hydrophobic surface: 326.955
• Hydrophilic surface: 274.836

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• 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