NCID-ZINC05201543

MMsINC code: MMs02447534

• Type: Neutral
• Formula: C₁₆H₂₂N₄O₉S
• SMILES: S1C2N(C(=O)C2(OC)NC(=O)CCCC(N)C(O)=O)C(C(O)=O)=C(C1)COC(=O)N
• InChI: InChI=1/C16H22N4O9S/c1-28-16(19-9(21)4-2-3-8(17)11(22)23)13(26)20-10(12(24)25)7(5-29-15(18)27)6-30-14(16)20/h8,14H,2-6,17H2,1H3,(H2,18,27)(H,19,21)(H,22,23)(H,24,25)/t8-,14-,16+/m0/s1

Potential Energy
Epot(MMFF94)=98.3411 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 446.437 g/mol
• logS: -2.10342
• SlogP: -1.6234
• Reactive groups: 0

Topological Properties

• Globularity: 0.1368
• Sterimol/B1: 2.50148
• Sterimol/B2: 3.85895
• Sterimol/B3: 5.01336
• Sterimol/B4: 12.5092
• Sterimol/L: 15.1196

Surface and Volume Properties

• Accessible surface: 669.064
• Positive charged surface: 446.565
• Negative charged surface: 203.369
• Volume: 363
• Hydrophobic surface: 241.474
• Hydrophilic surface: 427.59

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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