PUBCHEM-ZINC04822286

MMsINC code: MMs03175129

• Type: Neutral
• Formula: C₁₇H₁₉N₅O₆S
• SMILES: S(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1/C17H19N5O6S/c1-9-2-4-10(5-3-9)29(25,26)27-6-11-13(23)14(24)17(28-11)22-8-21-12-15(18)19-7-20-16(12)22/h2-5,7-8,11,13-14,17,23-24H,6H2,1H3,(H2,18,19,20)/t11-,13+,14+,17-/m1/s1

Potential Energy
Epot(MMFF94)=107.706 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.434 g/mol
• logS: -3.82873
• SlogP: -0.16288
• Reactive groups: 0

Topological Properties

• Globularity: 0.107571
• Sterimol/B1: 2.26484
• Sterimol/B2: 3.17918
• Sterimol/B3: 5.59573
• Sterimol/B4: 8.90209
• Sterimol/L: 15.9069

Surface and Volume Properties

• Accessible surface: 646.495
• Positive charged surface: 427.173
• Negative charged surface: 219.323
• Volume: 348.125
• Hydrophobic surface: 341.816
• Hydrophilic surface: 304.679

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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