NCID-ZINC04430814

MMsINC code: MMs02388538

• Type: Tautomer
• Formula: C₃₁H₃₆N₄O₁₁S
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NCN/C(/O)=C\1/C(=O)C2(O)C(CC3C(C2=O)C(=O)c2c(cccc2O)C3(O)C)C(N(C)C)C/1=O
• InChI: InChI=1/C31H36N4O11S/c1-29(2)22(28(43)44)35-26(42)18(27(35)47-29)32-10-33-25(41)17-21(38)19(34(4)5)13-9-12-16(23(39)31(13,46)24(17)40)20(37)15-11(30(12,3)45)7-6-8-14(15)36/h6-8,12-13,16,18-19,22,27,32-33,36,41,45-46H,9-10H2,1-5H3,(H,43,44)/b25-17+/t12-,13+,16-,18-,19-,22+,27+,30-,31+/m1/s1

Potential Energy
Epot(MMFF94)=378.497 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 672.712 g/mol
• logS: -4.04486
• SlogP: -0.8362
• Reactive groups: 1

Topological Properties

• Globularity: 0.0905855
• Sterimol/B1: 3.19373
• Sterimol/B2: 4.97251
• Sterimol/B3: 5.9784
• Sterimol/B4: 6.64377
• Sterimol/L: 21.0641

Surface and Volume Properties

• Accessible surface: 828.383
• Positive charged surface: 523.463
• Negative charged surface: 281.204
• Volume: 561.5
• Hydrophobic surface: 415.409
• Hydrophilic surface: 412.974

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0