NCID-ZINC05045750

MMsINC code: MMs02431293

• Type: Neutral
• Formula: C₁₃H₁₇N₅O₄S
• SMILES: S(C)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1)NC(=O)C
• InChI: InChI=1/C13H17N5O4S/c1-6(20)15-13-16-11-10(12(17-13)23-2)14-5-18(11)9-3-7(21)8(4-19)22-9/h5,7-9,19,21H,3-4H2,1-2H3,(H,15,16,17,20)/t7-,8+,9+/m1/s1

Potential Energy
Epot(MMFF94)=48.1039 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.376 g/mol
• logS: -3.4787
• SlogP: 0.2428
• Reactive groups: 0

Topological Properties

• Globularity: 0.0443995
• Sterimol/B1: 2.32995
• Sterimol/B2: 3.14984
• Sterimol/B3: 3.72751
• Sterimol/B4: 8.37319
• Sterimol/L: 15.9241

Surface and Volume Properties

• Accessible surface: 571.514
• Positive charged surface: 400.711
• Negative charged surface: 170.803
• Volume: 292.875
• Hydrophobic surface: 320.554
• Hydrophilic surface: 250.96

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1