PUBCHEM-ZINC04824161

MMsINC code: MMs03175648

• 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)=76.1481 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: 0.0801703
• Sterimol/B1: 3.44166
• Sterimol/B2: 3.47348
• Sterimol/B3: 4.04859
• Sterimol/B4: 5.1216
• Sterimol/L: 16.2736

Surface and Volume Properties

• Accessible surface: 537.845
• Positive charged surface: 372.261
• Negative charged surface: 165.584
• Volume: 273.5
• Hydrophobic surface: 206.488
• Hydrophilic surface: 331.357

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