NCID-ZINC05158955

MMsINC code: MMs02444811

• Type: Neutral
• Formula: C₂₉H₃₂N₈O₅S
• SMILES: S(Cc1ccccc1)c1nc(nc2nnc(nc12)CNc1ccc(cc1)C(=O)NC(CCC(OCC)=O)C(OCC)=O)N
• InChI: InChI=1/C29H32N8O5S/c1-3-41-23(38)15-14-21(28(40)42-4-2)32-26(39)19-10-12-20(13-11-19)31-16-22-33-24-25(37-36-22)34-29(30)35-27(24)43-17-18-8-6-5-7-9-18/h5-13,21,31H,3-4,14-17H2,1-2H3,(H,32,39)(H2,30,34,35,37)/t21-/m1/s1

Potential Energy
Epot(MMFF94)=114.243 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 604.692 g/mol
• logS: -7.81078
• SlogP: 3.839
• Reactive groups: 1

Topological Properties

• Globularity: 0.0416627
• Sterimol/B1: 2.26439
• Sterimol/B2: 2.80381
• Sterimol/B3: 6.30501
• Sterimol/B4: 12.8009
• Sterimol/L: 24.1239

Surface and Volume Properties

• Accessible surface: 1028.06
• Positive charged surface: 649.633
• Negative charged surface: 378.427
• Volume: 556.375
• Hydrophobic surface: 642.65
• Hydrophilic surface: 385.41

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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