PUBCHEM-ZINC03872706

MMsINC code: MMs03081411

• 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)=102.916 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: 0.108695
• Sterimol/B1: 2.88871
• Sterimol/B2: 3.69087
• Sterimol/B3: 5.0337
• Sterimol/B4: 7.1085
• Sterimol/L: 15.6653

Surface and Volume Properties

• Accessible surface: 609.603
• Positive charged surface: 409.718
• Negative charged surface: 199.885
• Volume: 326.125
• Hydrophobic surface: 345.979
• Hydrophilic surface: 263.624

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