PUBCHEM-ZINC05499932

MMsINC code: MMs03287958

• Type: Ionized
• Formula: C₁₂H₁₆N₅O₄S-
• SMILES: S(CC)c1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1[O-]
• InChI: InChI=1/C12H16N5O4S/c1-2-22-12-15-9(13)6-10(16-12)17(4-14-6)11-8(20)7(19)5(3-18)21-11/h4-5,7-8,11,18-19H,2-3H2,1H3,(H2,13,15,16)/q-1/t5-,7+,8+,11-/m0/s1

Potential Energy
Epot(MMFF94)=42.3645 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.357 g/mol
• logS: -2.98455
• SlogP: -0.3343
• Reactive groups: 0

Topological Properties

• Globularity: 0.0490606
• Sterimol/B1: 2.3646
• Sterimol/B2: 3.16985
• Sterimol/B3: 4.32715
• Sterimol/B4: 7.36439
• Sterimol/L: 16.3774

Surface and Volume Properties

• Accessible surface: 541.111
• Positive charged surface: 366.255
• Negative charged surface: 174.856
• Volume: 275.5
• Hydrophobic surface: 247.625
• Hydrophilic surface: 293.486

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 1
• 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