NCID-ZINC04748169

MMsINC code: MMs02400201

• Type: Neutral
• Formula: C₂₅H₂₅N₄O₇PS
• SMILES: S=C1N=CNc2n(cnc12)C1OC(C2OC(OC12)(C)C)COP(Oc1ccccc1)(Oc1ccccc1)=O
• InChI: InChI=1/C25H25N4O7PS/c1-25(2)33-20-18(32-24(21(20)34-25)29-15-28-19-22(29)26-14-27-23(19)38)13-31-37(30,35-16-9-5-3-6-10-16)36-17-11-7-4-8-12-17/h3-12,14-15,18,20-21,24H,13H2,1-2H3,(H,26,27,38)/t18-,20-,21-,24+/m1/s1

Potential Energy
Epot(MMFF94)=149.506 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 556.536 g/mol
• logS: -7.29969
• SlogP: 3.7379
• Reactive groups: 0

Topological Properties

• Globularity: 0.0857059
• Sterimol/B1: 3.11522
• Sterimol/B2: 3.95245
• Sterimol/B3: 5.32986
• Sterimol/B4: 10.4709
• Sterimol/L: 19.304

Surface and Volume Properties

• Accessible surface: 817.045
• Positive charged surface: 477.62
• Negative charged surface: 339.425
• Volume: 478
• Hydrophobic surface: 569.814
• Hydrophilic surface: 247.231

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