NCID-ZINC05085232

MMsINC code: MMs02438676

• Type: Neutral
• Formula: C₁₂H₂₀N₂O₇S
• SMILES: S(C(N1C=CC(=O)NC1=O)C(O)C(O)C(O)C(O)CO)CC
• InChI: InChI=1/C12H20N2O7S/c1-2-22-11(14-4-3-7(17)13-12(14)21)10(20)9(19)8(18)6(16)5-15/h3-4,6,8-11,15-16,18-20H,2,5H2,1H3,(H,13,17,21)/t6-,8-,9-,10-,11+/m1/s1

Potential Energy
Epot(MMFF94)=68.8846 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.365 g/mol
• logS: -0.49418
• SlogP: -2.433
• Reactive groups: 0

Topological Properties

• Globularity: 0.129781
• Sterimol/B1: 2.09239
• Sterimol/B2: 3.52167
• Sterimol/B3: 4.31503
• Sterimol/B4: 8.81941
• Sterimol/L: 15.5497

Surface and Volume Properties

• Accessible surface: 544.124
• Positive charged surface: 352.33
• Negative charged surface: 191.793
• Volume: 285.375
• Hydrophobic surface: 230.247
• Hydrophilic surface: 313.877

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0