NCID-ZINC05395610

MMsINC code: MMs02458914

• Type: Neutral
• Formula: C₂₁H₃₂N₆O₆S
• SMILES: S(CC(=O)NC1CC(N(O)C(C1)(C)C)(C)C)c1ncnc2n(cnc12)C1OC(CO)C(O)C1O
• InChI: InChI=1/C21H32N6O6S/c1-20(2)5-11(6-21(3,4)27(20)32)25-13(29)8-34-18-14-17(22-9-23-18)26(10-24-14)19-16(31)15(30)12(7-28)33-19/h9-12,15-16,19,28,30-32H,5-8H2,1-4H3,(H,25,29)/t12-,15+,16+,19-/m0/s1

Potential Energy
Epot(MMFF94)=140.148 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 496.589 g/mol
• logS: -3.86732
• SlogP: 0.1524
• Reactive groups: 0

Topological Properties

• Globularity: 0.0359949
• Sterimol/B1: 2.43039
• Sterimol/B2: 4.01245
• Sterimol/B3: 5.26468
• Sterimol/B4: 5.97376
• Sterimol/L: 22.8791

Surface and Volume Properties

• Accessible surface: 778.374
• Positive charged surface: 577.142
• Negative charged surface: 201.232
• Volume: 445.75
• Hydrophobic surface: 403.735
• Hydrophilic surface: 374.639

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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