NCID-ZINC05542238

MMsINC code: MMs02472492

• Type: Neutral
• Formula: C₂₆H₂₅N₄O₉PS
• SMILES: S=C1N=CNc2n(cnc12)C1OC(COP(Oc2ccccc2)(Oc2ccccc2)=O)C(OC(=O)C)C1OC(=O)C
• InChI: InChI=1/C26H25N4O9PS/c1-16(31)35-22-20(13-34-40(33,38-18-9-5-3-6-10-18)39-19-11-7-4-8-12-19)37-26(23(22)36-17(2)32)30-15-29-21-24(30)27-14-28-25(21)41/h3-12,14-15,20,22-23,26H,13H2,1-2H3,(H,27,28,41)/t20-,22-,23+,26-/m0/s1

Potential Energy
Epot(MMFF94)=132.086 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 600.545 g/mol
• logS: -6.98625
• SlogP: 3.0812
• Reactive groups: 0

Topological Properties

• Globularity: 0.210315
• Sterimol/B1: 2.29444
• Sterimol/B2: 2.45781
• Sterimol/B3: 8.96719
• Sterimol/B4: 9.85015
• Sterimol/L: 18.6609

Surface and Volume Properties

• Accessible surface: 888.118
• Positive charged surface: 505.156
• Negative charged surface: 382.962
• Volume: 512
• Hydrophobic surface: 642.414
• Hydrophilic surface: 245.704

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