NCID-ZINC05119181

MMsINC code: MMs02442701

• Type: Neutral
• Formula: C₁₁H₁₄ClN₅O₆S
• SMILES: Clc1nc(nc2n(cnc12)C1OC(CO)C(O)C1OS(=O)(=O)C)N
• InChI: InChI=1/C11H14ClN5O6S/c1-24(20,21)23-7-6(19)4(2-18)22-10(7)17-3-14-5-8(12)15-11(13)16-9(5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H2,13,15,16)/t4-,6+,7-,10-/m0/s1

Potential Energy
Epot(MMFF94)=61.4688 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.781 g/mol
• logS: -2.86698
• SlogP: -1.2472
• Reactive groups: 0

Topological Properties

• Globularity: 0.134668
• Sterimol/B1: 2.65847
• Sterimol/B2: 3.5635
• Sterimol/B3: 4.82557
• Sterimol/B4: 7.51058
• Sterimol/L: 13.7702

Surface and Volume Properties

• Accessible surface: 530.99
• Positive charged surface: 296.344
• Negative charged surface: 234.646
• Volume: 287.875
• Hydrophobic surface: 245.225
• Hydrophilic surface: 285.765

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 1