NCID-ZINC04758494

MMsINC code: MMs02400776

• Type: Neutral
• Formula: C₁₆H₁₈N₄O₇S
• SMILES: S=C1N=CNc2n(cnc12)C1OC(COC(=O)C)C(OC(=O)C)C1OC(=O)C
• InChI: InChI=1/C16H18N4O7S/c1-7(21)24-4-10-12(25-8(2)22)13(26-9(3)23)16(27-10)20-6-19-11-14(20)17-5-18-15(11)28/h5-6,10,12-13,16H,4H2,1-3H3,(H,17,18,28)/t10-,12+,13+,16-/m1/s1

Potential Energy
Epot(MMFF94)=100.514 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.407 g/mol
• logS: -3.72222
• SlogP: 0.4318
• Reactive groups: 0

Topological Properties

• Globularity: 0.12869
• Sterimol/B1: 2.18655
• Sterimol/B2: 4.25138
• Sterimol/B3: 4.29103
• Sterimol/B4: 9.10676
• Sterimol/L: 16.1353

Surface and Volume Properties

• Accessible surface: 628.75
• Positive charged surface: 375.463
• Negative charged surface: 253.287
• Volume: 343.875
• Hydrophobic surface: 377.22
• Hydrophilic surface: 251.53

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• 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: 1