PUBCHEM-ZINC00690283

MMsINC code: MMs02728420

• Type: Neutral
• Formula: C₂₅H₃₃N₅O₃S
• SMILES: s1cc(nc1NC(=O)CN(C(=O)c1ccccc1C)C1CC1)CC(=O)NCCN1CCCCC1
• InChI: InChI=1/C25H33N5O3S/c1-18-7-3-4-8-21(18)24(33)30(20-9-10-20)16-23(32)28-25-27-19(17-34-25)15-22(31)26-11-14-29-12-5-2-6-13-29/h3-4,7-8,17,20H,2,5-6,9-16H2,1H3,(H,26,31)(H,27,28,32)

Potential Energy
Epot(MMFF94)=137.639 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.637 g/mol
• logS: -4.93168
• SlogP: 2.83939
• Reactive groups: 0

Topological Properties

• Globularity: 0.0628485
• Sterimol/B1: 3.22627
• Sterimol/B2: 4.16662
• Sterimol/B3: 6.49168
• Sterimol/B4: 8.17486
• Sterimol/L: 21.8992

Surface and Volume Properties

• Accessible surface: 828.106
• Positive charged surface: 579.626
• Negative charged surface: 248.48
• Volume: 465.75
• Hydrophobic surface: 673.362
• Hydrophilic surface: 154.744

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0