NCID-ZINC05352630

MMsINC code: MMs02454401

• Type: Neutral
• Formula: C₂₅H₃₀N₅O₈PS
• 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)/t16-,20-,21-,24+/m0/s1

Potential Energy
Epot(MMFF94)=70.4668 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 591.582 g/mol
• logS: -7.37848
• SlogP: 3.274
• Reactive groups: 1

Topological Properties

• Globularity: 0.290035
• Sterimol/B1: 2.77528
• Sterimol/B2: 4.5962
• Sterimol/B3: 6.95007
• Sterimol/B4: 14.0442
• Sterimol/L: 18.117

Surface and Volume Properties

• Accessible surface: 864.626
• Positive charged surface: 569.49
• Negative charged surface: 295.136
• Volume: 505.75
• Hydrophobic surface: 545.551
• Hydrophilic surface: 319.075

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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