PUBCHEM-ZINC03872710

MMsINC code: MMs03081415

• 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)=120.119 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: 0.15281
• Sterimol/B1: 3.46519
• Sterimol/B2: 3.75316
• Sterimol/B3: 4.50858
• Sterimol/B4: 7.60147
• Sterimol/L: 14.2889

Surface and Volume Properties

• Accessible surface: 577.225
• Positive charged surface: 412.527
• Negative charged surface: 164.698
• Volume: 325
• Hydrophobic surface: 334.302
• Hydrophilic surface: 242.923

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