NCID-ZINC05201364

MMsINC code: MMs02447461

• Type: Neutral
• Formula: C₁₂H₁₈N₂O₆S
• SMILES: S(CC)C1C(O)C(OC1N1C=CC(=O)NC1=O)C(O)CO
• InChI: InChI=1/C12H18N2O6S/c1-2-21-10-8(18)9(6(16)5-15)20-11(10)14-4-3-7(17)13-12(14)19/h3-4,6,8-11,15-16,18H,2,5H2,1H3,(H,13,17,19)/t6-,8-,9+,10+,11+/m1/s1

Potential Energy
Epot(MMFF94)=60.1166 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 318.35 g/mol
• logS: -1.19074
• SlogP: -1.3874
• Reactive groups: 0

Topological Properties

• Globularity: 0.101046
• Sterimol/B1: 2.14403
• Sterimol/B2: 3.17916
• Sterimol/B3: 3.58829
• Sterimol/B4: 10.0593
• Sterimol/L: 13.7858

Surface and Volume Properties

• Accessible surface: 512.695
• Positive charged surface: 344.373
• Negative charged surface: 168.322
• Volume: 269
• Hydrophobic surface: 251.449
• Hydrophilic surface: 261.246

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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