NCID-ZINC04743778

MMsINC code: MMs02399631

• Type: Neutral
• Formula: C₁₇H₁₉N₅O₇S
• SMILES: S(OCC1OC(n2c3N=C(NC(=O)c3nc2)N)C(O)C1O)(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1/C17H19N5O7S/c1-8-2-4-9(5-3-8)30(26,27)28-6-10-12(23)13(24)16(29-10)22-7-19-11-14(22)20-17(18)21-15(11)25/h2-5,7,10,12-13,16,23-24H,6H2,1H3,(H3,18,20,21,25)/t10-,12+,13+,16-/m1/s1

Potential Energy
Epot(MMFF94)=88.0321 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 437.433 g/mol
• logS: -3.53171
• SlogP: -0.99868
• Reactive groups: 0

Topological Properties

• Globularity: 0.0940464
• Sterimol/B1: 2.56669
• Sterimol/B2: 3.31243
• Sterimol/B3: 5.60007
• Sterimol/B4: 8.43125
• Sterimol/L: 17.1471

Surface and Volume Properties

• Accessible surface: 659.733
• Positive charged surface: 408.133
• Negative charged surface: 251.6
• Volume: 356
• Hydrophobic surface: 328.19
• Hydrophilic surface: 331.543

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• 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