NCID-ZINC04705728

MMsINC code: MMs02394374

• Type: Neutral
• Formula: C₁₈H₁₉N₅O₅S
• SMILES: S(CC(=O)c1ccccc1)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
• InChI: InChI=1/C18H19N5O5S/c19-18-21-15-12(16(22-18)29-7-10(25)9-4-2-1-3-5-9)20-8-23(15)17-14(27)13(26)11(6-24)28-17/h1-5,8,11,13-14,17,24,26-27H,6-7H2,(H2,19,21,22)/t11-,13+,14+,17-/m0/s1

Potential Energy
Epot(MMFF94)=99.8915 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.446 g/mol
• logS: -4.68507
• SlogP: 0.0905
• Reactive groups: 0

Topological Properties

• Globularity: 0.0260404
• Sterimol/B1: 3.701
• Sterimol/B2: 4.06896
• Sterimol/B3: 4.67764
• Sterimol/B4: 4.9243
• Sterimol/L: 20.8663

Surface and Volume Properties

• Accessible surface: 671.519
• Positive charged surface: 446.982
• Negative charged surface: 224.537
• Volume: 358.125
• Hydrophobic surface: 351.421
• Hydrophilic surface: 320.098

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• 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: 0
• Oprea's lead like rule: 1