NCID-ZINC05010720

MMsINC code: MMs02427461

• Type: Neutral
• Formula: C₂₂H₂₆N₈O₅S
• SMILES: S=C1N=C(N=C2NN=C(N=C12)CNc1ccc(cc1)C(=O)NC(CCC(OCC)=O)C(OCC)=O)N
• InChI: InChI=1/C22H26N8O5S/c1-3-34-16(31)10-9-14(21(33)35-4-2)25-19(32)12-5-7-13(8-6-12)24-11-15-26-17-18(30-29-15)27-22(23)28-20(17)36/h5-8,14,24H,3-4,9-11H2,1-2H3,(H,25,32)(H3,23,27,28,30,36)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=104.134 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 514.567 g/mol
• logS: -6.53694
• SlogP: 0.5152
• Reactive groups: 1

Topological Properties

• Globularity: 0.0369621
• Sterimol/B1: 2.31591
• Sterimol/B2: 3.61746
• Sterimol/B3: 5.99839
• Sterimol/B4: 12.7133
• Sterimol/L: 23.5129

Surface and Volume Properties

• Accessible surface: 871.137
• Positive charged surface: 554.083
• Negative charged surface: 317.054
• Volume: 457.375
• Hydrophobic surface: 433.99
• Hydrophilic surface: 437.147

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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