NCID-ZINC05459725

MMsINC code: MMs02463608

• Type: Neutral
• Formula: C₁₃H₁₈N₆O₆S
• SMILES: S(OCC1(OC(n2c3ncnc(N)c3nc2)C(O)C1O)CC=C)(=O)(=O)N
• InChI: InChI=1/C13H18N6O6S/c1-2-3-13(4-24-26(15,22)23)9(21)8(20)12(25-13)19-6-18-7-10(14)16-5-17-11(7)19/h2,5-6,8-9,12,20-21H,1,3-4H2,(H2,14,16,17)(H2,15,22,23)/t8-,9-,12+,13-/m0/s1

Potential Energy
Epot(MMFF94)=93.0802 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.389 g/mol
• logS: -2.30847
• SlogP: -1.7104
• Reactive groups: 0

Topological Properties

• Globularity: 0.156788
• Sterimol/B1: 2.45185
• Sterimol/B2: 2.46202
• Sterimol/B3: 5.48699
• Sterimol/B4: 7.94636
• Sterimol/L: 14.6323

Surface and Volume Properties

• Accessible surface: 557.325
• Positive charged surface: 372.377
• Negative charged surface: 184.948
• Volume: 307.75
• Hydrophobic surface: 159.618
• Hydrophilic surface: 397.707

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