PUBCHEM-ZINC03872708

MMsINC code: MMs03081413

• Type: Neutral
• Formula: C₁₃H₂₃N₃O₉S
• SMILES: S(N=O)C(C(NC(OC)=O)C(=O)NC1OC(CO)C(O)C(O)C1O)(C)C
• InChI: InChI=1/C13H23N3O9S/c1-13(2,26-16-23)9(14-12(22)24-3)10(21)15-11-8(20)7(19)6(18)5(4-17)25-11/h5-9,11,17-20H,4H2,1-3H3,(H,14,22)(H,15,21)/t5-,6+,7+,8+,9-,11+/m0/s1

Potential Energy
Epot(MMFF94)=105.329 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: 0.108799
• Sterimol/B1: 2.6866
• Sterimol/B2: 4.44885
• Sterimol/B3: 4.69012
• Sterimol/B4: 8.12882
• Sterimol/L: 15.0311

Surface and Volume Properties

• Accessible surface: 597.403
• Positive charged surface: 398.262
• Negative charged surface: 199.141
• Volume: 327.75
• Hydrophobic surface: 325.846
• Hydrophilic surface: 271.557

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