NCID-ZINC04705720

MMsINC code: MMs02394361

• Type: Ionized
• Formula: C₁₇H₁₉N₆O₄S-
• SMILES: S(Cc1nc(ccc1)C)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])N
• InChI: InChI=1/C17H19N6O4S/c1-8-3-2-4-9(20-8)6-28-15-11-14(21-17(18)22-15)23(7-19-11)16-13(26)12(25)10(5-24)27-16/h2-4,7,10,12-13,16,24-25H,5-6H2,1H3,(H2,18,21,22)/q-1/t10-,12+,13+,16-/m0/s1

Potential Energy
Epot(MMFF94)=50.9331 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.443 g/mol
• logS: -3.63341
• SlogP: 0.81582
• Reactive groups: 0

Topological Properties

• Globularity: 0.0633287
• Sterimol/B1: 2.28053
• Sterimol/B2: 2.52572
• Sterimol/B3: 5.77433
• Sterimol/B4: 7.95562
• Sterimol/L: 18.706

Surface and Volume Properties

• Accessible surface: 652.124
• Positive charged surface: 427.596
• Negative charged surface: 224.528
• Volume: 349.5
• Hydrophobic surface: 377.838
• Hydrophilic surface: 274.286

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 1
• 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