AURORAFEINCHEMIE-ZINC03212719

MMsINC code: MMs00455716

• Type: Neutral
• Formula: C₁₁H₁₄N₄O₅S
• SMILES: S(C)c1nc2c(n1C1OC(CO)C(O)C1O)N=CNC2=O
• InChI: InChI=1/C11H14N4O5S/c1-21-11-14-5-8(12-3-13-9(5)19)15(11)10-7(18)6(17)4(2-16)20-10/h3-4,6-7,10,16-18H,2H2,1H3,(H,12,13,19)/t4-,6-,7-,10-/m0/s1

Potential Energy
Epot(MMFF94)=78.8943 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.322 g/mol
• logS: -2.23787
• SlogP: -1.2848
• Reactive groups: 0

Topological Properties

• Globularity: 0.132426
• Sterimol/B1: 2.30361
• Sterimol/B2: 3.15204
• Sterimol/B3: 4.7578
• Sterimol/B4: 8.43658
• Sterimol/L: 13.24

Surface and Volume Properties

• Accessible surface: 501.929
• Positive charged surface: 342.099
• Negative charged surface: 159.83
• Volume: 258
• Hydrophobic surface: 203.968
• Hydrophilic surface: 297.961

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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