PUBCHEM-ZINC05580973

MMsINC code: MMs03313354

• Type: Neutral
• Formula: C₁₀H₁₃IN₆O₆S
• SMILES: Ic1nc(N)c2ncn(c2n1)C1OC(COS(=O)(=O)N)C(O)C1O
• InChI: InChI=1/C10H13IN6O6S/c11-10-15-7(12)4-8(16-10)17(2-14-4)9-6(19)5(18)3(23-9)1-22-24(13,20)21/h2-3,5-6,9,18-19H,1H2,(H2,12,15,16)(H2,13,20,21)/t3-,5+,6+,9-/m0/s1

Potential Energy
Epot(MMFF94)=46.561 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.22 g/mol
• logS: -3.21013
• SlogP: -2.0521
• Reactive groups: 1

Topological Properties

• Globularity: 0.0806874
• Sterimol/B1: 3.18302
• Sterimol/B2: 3.18629
• Sterimol/B3: 5.3264
• Sterimol/B4: 6.24102
• Sterimol/L: 16.4607

Surface and Volume Properties

• Accessible surface: 582.552
• Positive charged surface: 321.699
• Negative charged surface: 260.852
• Volume: 296.125
• Hydrophobic surface: 236.279
• Hydrophilic surface: 346.273

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• 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: 0