NCID-ZINC05641325

MMsINC code: MMs02482233

• Type: Neutral
• Formula: C₁₄H₁₉N₅O₆S
• SMILES: S(CCC(O)=O)CNc1ncnc2n(cnc12)C1OC(CO)C(O)C1O
• InChI: InChI=1/C14H19N5O6S/c20-3-7-10(23)11(24)14(25-7)19-5-17-9-12(15-4-16-13(9)19)18-6-26-2-1-8(21)22/h4-5,7,10-11,14,20,23-24H,1-3,6H2,(H,21,22)(H,15,16,18)/t7-,10+,11+,14-/m0/s1

Potential Energy
Epot(MMFF94)=81.2464 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.401 g/mol
• logS: -1.6134
• SlogP: -0.8894
• Reactive groups: 0

Topological Properties

• Globularity: 0.0649034
• Sterimol/B1: 2.34724
• Sterimol/B2: 2.73127
• Sterimol/B3: 4.87938
• Sterimol/B4: 8.4644
• Sterimol/L: 17.8612

Surface and Volume Properties

• Accessible surface: 632.288
• Positive charged surface: 471.147
• Negative charged surface: 161.141
• Volume: 325.625
• Hydrophobic surface: 265.507
• Hydrophilic surface: 366.781

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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