PUBCHEM-ZINC04824166

MMsINC code: MMs03175653

• Type: Neutral
• Formula: C₁₁H₁₆N₆O₅S
• SMILES: S(=O)(=O)(NCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)C
• InChI: InChI=1/C11H16N6O5S/c1-23(20,21)16-2-5-7(18)8(19)11(22-5)17-4-15-6-9(12)13-3-14-10(6)17/h3-5,7-8,11,16,18-19H,2H2,1H3,(H2,12,13,14)/t5-,7+,8-,11+/m0/s1

Potential Energy
Epot(MMFF94)=66.7332 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.352 g/mol
• logS: -0.97368
• SlogP: -2.3276
• Reactive groups: 0

Topological Properties

• Globularity: 0.0637889
• Sterimol/B1: 2.97796
• Sterimol/B2: 3.47822
• Sterimol/B3: 4.19231
• Sterimol/B4: 6.26509
• Sterimol/L: 16.0957

Surface and Volume Properties

• Accessible surface: 542.283
• Positive charged surface: 373.114
• Negative charged surface: 169.169
• Volume: 277.25
• Hydrophobic surface: 203.925
• Hydrophilic surface: 338.358

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• 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