NCID-ZINC05579117

MMsINC code: MMs02477471

• Type: Neutral
• Formula: C₂₄H₂₃N₅O₅S
• SMILES: SCC(N)C(=O)N\N=C/c1c2c(nc3c1cccc3)C=1N(C2)C(=O)C2=C(C=1)C(O)(CC)C(OC2)=O
• InChI: InChI=1/C24H23N5O5S/c1-2-24(33)16-7-19-20-14(9-29(19)22(31)15(16)10-34-23(24)32)13(8-26-28-21(30)17(25)11-35)12-5-3-4-6-18(12)27-20/h3-8,17,33,35H,2,9-11,25H2,1H3,(H,28,30)/b26-8-/t17-,24-/m0/s1

Potential Energy
Epot(MMFF94)=170.97 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 493.544 g/mol
• logS: -5.48273
• SlogP: 0.8996
• Reactive groups: 1

Topological Properties

• Globularity: 0.133199
• Sterimol/B1: 2.56507
• Sterimol/B2: 5.85409
• Sterimol/B3: 6.0077
• Sterimol/B4: 7.91307
• Sterimol/L: 15.5709

Surface and Volume Properties

• Accessible surface: 708.778
• Positive charged surface: 400.789
• Negative charged surface: 303.942
• Volume: 430.5
• Hydrophobic surface: 379.63
• Hydrophilic surface: 329.148

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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