PUBCHEM-ZINC04822744

MMsINC code: MMs03175260

• Type: Neutral
• Formula: C₁₂H₁₅N₅O₄S
• SMILES: S=C(N)c1c2c(ncnc2N)n(c1)C1OC(CO)C(O)C1O
• InChI: InChI=1/C12H15N5O4S/c13-9-6-4(10(14)22)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)21-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,22)(H2,13,15,16)/t5-,7+,8+,12+/m0/s1

Potential Energy
Epot(MMFF94)=99.211 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.349 g/mol
• logS: -2.61095
• SlogP: -1.6453
• Reactive groups: 0

Topological Properties

• Globularity: 0.0769362
• Sterimol/B1: 3.03186
• Sterimol/B2: 4.28397
• Sterimol/B3: 4.68595
• Sterimol/B4: 6.30412
• Sterimol/L: 12.8948

Surface and Volume Properties

• Accessible surface: 513.777
• Positive charged surface: 339.46
• Negative charged surface: 170.009
• Volume: 270.375
• Hydrophobic surface: 125.733
• Hydrophilic surface: 388.044

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 1