PUBCHEM-ZINC03870142

MMsINC code: MMs03079283

• Type: Ionized
• Formula: C₁₀H₁₂N₅O₁₃P₂S-3
• SMILES: S(OP(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1OP(=O)([O-])[O-])(O)=O)(=O)(=O)[O-]
• InChI: InChI=1/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/p-3/t4-,6-,7+,10-/m0/s1

Potential Energy
Epot(MMFF94)=-88.652 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.242 g/mol
• logS: -1.23005
• SlogP: -5.5704
• Reactive groups: 0

Topological Properties

• Globularity: 0.0764135
• Sterimol/B1: 2.18863
• Sterimol/B2: 4.93868
• Sterimol/B3: 6.30348
• Sterimol/B4: 7.28084
• Sterimol/L: 16.8555

Surface and Volume Properties

• Accessible surface: 635.65
• Positive charged surface: 288.489
• Negative charged surface: 347.161
• Volume: 330.75
• Hydrophobic surface: 139.619
• Hydrophilic surface: 496.031

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 6
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0