NCID-ZINC04896441

MMsINC code: MMs02413522

• Type: Neutral
• Formula: C₁₁H₁₄ClN₅O₆S
• SMILES: Clc1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1OS(=O)(=O)C
• InChI: InChI=1/C11H14ClN5O6S/c1-24(20,21)23-7-6(19)4(2-18)22-10(7)17-3-14-5-8(13)15-11(12)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)=79.0945 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.781 g/mol
• logS: -2.86698
• SlogP: -1.2472
• Reactive groups: 1

Topological Properties

• Globularity: 0.114047
• Sterimol/B1: 2.30618
• Sterimol/B2: 3.40933
• Sterimol/B3: 5.51099
• Sterimol/B4: 6.85745
• Sterimol/L: 13.8087

Surface and Volume Properties

• Accessible surface: 530.566
• Positive charged surface: 295.331
• Negative charged surface: 235.235
• Volume: 285.5
• Hydrophobic surface: 244.277
• Hydrophilic surface: 286.289

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