PUBCHEM-ZINC03869302

MMsINC code: MMs03078433

• Type: Neutral
• Formula: C₁₂H₂₃N₂O₉PS
• SMILES: SCC(NC(=O)CCNC(=O)C(O)C(COP(O)(O)=O)(C)C)C(O)=O
• InChI: InChI=1/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/t7-,9+/m0/s1

Potential Energy
Epot(MMFF94)=0.664943 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.361 g/mol
• logS: -0.78971
• SlogP: -2.5819
• Reactive groups: 1

Topological Properties

• Globularity: 0.0705874
• Sterimol/B1: 2.72925
• Sterimol/B2: 3.13738
• Sterimol/B3: 4.83765
• Sterimol/B4: 7.16676
• Sterimol/L: 17.2266

Surface and Volume Properties

• Accessible surface: 639.217
• Positive charged surface: 390.172
• Negative charged surface: 249.045
• Volume: 329.375
• Hydrophobic surface: 239.03
• Hydrophilic surface: 400.187

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0