NCID-ZINC04983200

MMsINC code: MMs02423621

• Type: Neutral
• Formula: C₁₃H₁₇N₅O₄S
• SMILES: S(CC=C)c1nc2c(ncnc2N)n1C1OC(CO)C(O)C1O
• InChI: InChI=1/C13H17N5O4S/c1-2-3-23-13-17-7-10(14)15-5-16-11(7)18(13)12-9(21)8(20)6(4-19)22-12/h2,5-6,8-9,12,19-21H,1,3-4H2,(H2,14,15,16)/t6-,8+,9-,12-/m0/s1

Potential Energy
Epot(MMFF94)=80.8056 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.376 g/mol
• logS: -3.08205
• SlogP: -0.6064
• Reactive groups: 0

Topological Properties

• Globularity: 0.133086
• Sterimol/B1: 2.27771
• Sterimol/B2: 3.98438
• Sterimol/B3: 4.0453
• Sterimol/B4: 10.3661
• Sterimol/L: 13.7167

Surface and Volume Properties

• Accessible surface: 558.075
• Positive charged surface: 405.454
• Negative charged surface: 152.622
• Volume: 291.75
• Hydrophobic surface: 199.722
• Hydrophilic surface: 358.353

Pharmacophoric Properties

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