NCID-ZINC01604943

MMsINC code: MMs02257269

• Type: Neutral
• Formula: C₁₀H₁₄N₂O₈S
• SMILES: S(OCC1OC(N2C=CC(=O)NC2=O)C(O)C1O)(=O)(=O)C
• InChI: InChI=1/C10H14N2O8S/c1-21(17,18)19-4-5-7(14)8(15)9(20-5)12-3-2-6(13)11-10(12)16/h2-3,5,7-9,14-15H,4H2,1H3,(H,11,13,16)/t5-,7+,8+,9+/m0/s1

Potential Energy
Epot(MMFF94)=51.2095 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.294 g/mol
• logS: -0.43992
• SlogP: -2.5252
• Reactive groups: 0

Topological Properties

• Globularity: 0.0740744
• Sterimol/B1: 2.55972
• Sterimol/B2: 3.71993
• Sterimol/B3: 4.10431
• Sterimol/B4: 6.33559
• Sterimol/L: 14.1405

Surface and Volume Properties

• Accessible surface: 493.873
• Positive charged surface: 265.53
• Negative charged surface: 228.343
• Volume: 246.125
• Hydrophobic surface: 207.074
• Hydrophilic surface: 286.799

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1