NCID-ZINC04802554

MMsINC code: MMs02407587

• Type: Neutral
• Formula: C₂₈H₂₉N₄O₉PS
• SMILES: S=C1N=CNc2n(cnc12)C1OC(COP(Oc2ccccc2C)(Oc2ccccc2C)=O)C(OC(=O)C)C1OC(=O)C
• InChI: InChI=1/C28H29N4O9PS/c1-16-9-5-7-11-20(16)40-42(35,41-21-12-8-6-10-17(21)2)36-13-22-24(37-18(3)33)25(38-19(4)34)28(39-22)32-15-31-23-26(32)29-14-30-27(23)43/h5-12,14-15,22,24-25,28H,13H2,1-4H3,(H,29,30,43)/t22-,24+,25+,28-/m1/s1

Potential Energy
Epot(MMFF94)=159.067 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 628.599 g/mol
• logS: -7.30719
• SlogP: 3.69804
• Reactive groups: 0

Topological Properties

• Globularity: 0.163999
• Sterimol/B1: 2.56683
• Sterimol/B2: 3.69414
• Sterimol/B3: 8.04977
• Sterimol/B4: 8.52969
• Sterimol/L: 19.8974

Surface and Volume Properties

• Accessible surface: 832.673
• Positive charged surface: 473.527
• Negative charged surface: 359.147
• Volume: 543.5
• Hydrophobic surface: 590.903
• Hydrophilic surface: 241.77

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 10
• Acid groups: 0
• 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