PUBCHEM-ZINC04964017

MMsINC code: MMs03186477

• Type: Neutral
• Formula: C₁₀H₁₄N₆O₆S
• SMILES: S(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(=O)(=O)N
• InChI: InChI=1/C10H14N6O6S/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H2,12,19,20)/t4-,6+,7-,10-/m0/s1

Potential Energy
Epot(MMFF94)=40.7255 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.324 g/mol
• logS: -1.61687
• SlogP: -2.6567
• Reactive groups: 0

Topological Properties

• Globularity: 0.0653206
• Sterimol/B1: 2.097
• Sterimol/B2: 3.92057
• Sterimol/B3: 5.09465
• Sterimol/B4: 5.62777
• Sterimol/L: 16.4715

Surface and Volume Properties

• Accessible surface: 533.397
• Positive charged surface: 366.22
• Negative charged surface: 167.177
• Volume: 264
• Hydrophobic surface: 139.998
• Hydrophilic surface: 393.399

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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