NCID-ZINC01653886

MMsINC code: MMs02292774

• Type: Neutral
• Formula: C₂₅H₂₄N₆O₆S
• SMILES: S(=O)(=O)(N(CCCc1nc2c(nc1)N=C(NC2=O)NC(=O)C)c1ccc(cc1)C(O)=O)c1ccc(cc1)C
• InChI: InChI=1/C25H24N6O6S/c1-15-5-11-20(12-6-15)38(36,37)31(19-9-7-17(8-10-19)24(34)35)13-3-4-18-14-26-22-21(28-18)23(33)30-25(29-22)27-16(2)32/h5-12,14H,3-4,13H2,1-2H3,(H,34,35)(H2,26,27,29,30,32,33)

Potential Energy
Epot(MMFF94)=126.654 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 536.569 g/mol
• logS: -4.74004
• SlogP: 2.17829
• Reactive groups: 0

Topological Properties

• Globularity: 0.0506494
• Sterimol/B1: 2.42811
• Sterimol/B2: 4.15593
• Sterimol/B3: 4.78646
• Sterimol/B4: 11.7933
• Sterimol/L: 22.7234

Surface and Volume Properties

• Accessible surface: 820.811
• Positive charged surface: 477.98
• Negative charged surface: 342.831
• Volume: 461.25
• Hydrophobic surface: 488.276
• Hydrophilic surface: 332.535

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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