NCID-ZINC05352622

MMsINC code: MMs02454396

• Type: Ionized
• Formula: C₂₅H₂₉N₅O₈PS-
• SMILES: S(Cc1ccccc1)c1nc2c(ncnc2NC(=O)CCC)n1C1OC2C(OP(OC2)(=O)[O-])C1OC(=O)CCC
• InChI: InChI=1/C25H30N5O8PS/c1-3-8-17(31)28-22-19-23(27-14-26-22)30(25(29-19)40-13-15-10-6-5-7-11-15)24-21(37-18(32)9-4-2)20-16(36-24)12-35-39(33,34)38-20/h5-7,10-11,14,16,20-21,24H,3-4,8-9,12-13H2,1-2H3,(H,33,34)(H,26,27,28,31)/p-1/t16-,20-,21+,24-/m0/s1

Potential Energy
Epot(MMFF94)=32.2583 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 590.574 g/mol
• logS: -7.45
• SlogP: 2.642
• Reactive groups: 1

Topological Properties

• Globularity: 0.222487
• Sterimol/B1: 4.45856
• Sterimol/B2: 7.25396
• Sterimol/B3: 7.7222
• Sterimol/B4: 7.78073
• Sterimol/L: 20.6095

Surface and Volume Properties

• Accessible surface: 860.875
• Positive charged surface: 535.715
• Negative charged surface: 325.159
• Volume: 509.875
• Hydrophobic surface: 543.739
• Hydrophilic surface: 317.136

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 8
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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