PUBCHEM-ZINC05390122

MMsINC code: MMs03255680

• Type: Neutral
• Formula: C₁₄H₁₇N₇O₄S
• SMILES: S(C)c1nc(N)c2c3c(ncnc3N)n(c2n1)C1OC(CO)C(O)C1O
• InChI: InChI=1/C14H17N7O4S/c1-26-14-19-10(16)6-5-9(15)17-3-18-11(5)21(12(6)20-14)13-8(24)7(23)4(2-22)25-13/h3-4,7-8,13,22-24H,2H2,1H3,(H2,15,17,18)(H2,16,19,20)/t4-,7+,8+,13-/m0/s1

Potential Energy
Epot(MMFF94)=89.3539 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.401 g/mol
• logS: -4.47476
• SlogP: -1.0322
• Reactive groups: 0

Topological Properties

• Globularity: 0.0857877
• Sterimol/B1: 2.6418
• Sterimol/B2: 3.96034
• Sterimol/B3: 4.47775
• Sterimol/B4: 8.82343
• Sterimol/L: 14.8124

Surface and Volume Properties

• Accessible surface: 578.398
• Positive charged surface: 418.961
• Negative charged surface: 148.582
• Volume: 310
• Hydrophobic surface: 223.905
• Hydrophilic surface: 354.493

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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