NCID-ZINC01584626

MMsINC code: MMs02241222

• Type: Neutral
• Formula: C₁₅H₁₈N₃O₈PS₂
• SMILES: S(Cc1ccccc1)C1=NN(C2OC(COP(O)(O)=O)C(O)C2O)C(=O)NC1=S
• InChI: InChI=1/C15H18N3O8PS2/c19-10-9(6-25-27(22,23)24)26-14(11(10)20)18-15(21)16-12(28)13(17-18)29-7-8-4-2-1-3-5-8/h1-5,9-11,14,19-20H,6-7H2,(H,16,21,28)(H2,22,23,24)/t9-,10+,11+,14+/m1/s1

Potential Energy
Epot(MMFF94)=46.081 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 463.428 g/mol
• logS: -3.99372
• SlogP: -0.6619
• Reactive groups: 0

Topological Properties

• Globularity: 0.256053
• Sterimol/B1: 4.44122
• Sterimol/B2: 5.08376
• Sterimol/B3: 6.16283
• Sterimol/B4: 7.92164
• Sterimol/L: 15.1524

Surface and Volume Properties

• Accessible surface: 689.119
• Positive charged surface: 350.496
• Negative charged surface: 338.622
• Volume: 364.375
• Hydrophobic surface: 261.346
• Hydrophilic surface: 427.773

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• 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: 1
• Oprea's lead like rule: 0