NCID-ZINC05822457

MMsINC code: MMs02502398

• Type: Neutral
• Formula: C₂₆H₂₇N₅O₅S
• SMILES: S(CCC(N)C(=O)N\N=C/c1c2c(nc3c1cccc3)C=1N(C2)C(=O)C2=C(C=1)C(O)(CC)C(OC2)=O)C
• InChI: InChI=1/C26H27N5O5S/c1-3-26(35)18-10-21-22-16(12-31(21)24(33)17(18)13-36-25(26)34)15(14-6-4-5-7-20(14)29-22)11-28-30-23(32)19(27)8-9-37-2/h4-7,10-11,19,35H,3,8-9,12-13,27H2,1-2H3,(H,30,32)/b28-11-/t19-,26+/m1/s1

Potential Energy
Epot(MMFF94)=165.488 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 521.598 g/mol
• logS: -5.68792
• SlogP: 1.7229
• Reactive groups: 0

Topological Properties

• Globularity: 0.28218
• Sterimol/B1: 3.49621
• Sterimol/B2: 6.48187
• Sterimol/B3: 7.20008
• Sterimol/B4: 8.40216
• Sterimol/L: 15.2004

Surface and Volume Properties

• Accessible surface: 803.811
• Positive charged surface: 477.647
• Negative charged surface: 321.49
• Volume: 468.625
• Hydrophobic surface: 482.413
• Hydrophilic surface: 321.398

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: 1
• Oprea's lead like rule: 0