NCID-ZINC05546020

MMsINC code: MMs02473898

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₅S
• SMILES: S(C)C=1NC(=O)c2nc(n(c2N=1)C1OCC(O)C(O)C1O)N
• InChI: InChI=1/C11H15N5O5S/c1-22-11-14-7-4(8(20)15-11)13-10(12)16(7)9-6(19)5(18)3(17)2-21-9/h3,5-6,9,17-19H,2H2,1H3,(H2,12,13)(H,14,15,20)/t3-,5-,6-,9-/m1/s1

Potential Energy
Epot(MMFF94)=56.7681 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.337 g/mol
• logS: -2.08891
• SlogP: -1.7338
• Reactive groups: 0

Topological Properties

• Globularity: 0.114177
• Sterimol/B1: 2.52916
• Sterimol/B2: 3.35284
• Sterimol/B3: 4.55664
• Sterimol/B4: 8.69562
• Sterimol/L: 13.3883

Surface and Volume Properties

• Accessible surface: 499.568
• Positive charged surface: 325.274
• Negative charged surface: 174.294
• Volume: 266.875
• Hydrophobic surface: 169.541
• Hydrophilic surface: 330.027

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