PUBCHEM-ZINC03870827

MMsINC code: MMs03079946

• Type: Neutral
• Formula: C₁₁H₁₇N₅O₁₀P₂S
• SMILES: S(C)c1nc(N)c2ncn(c2n1)C1OC(COP(OP(O)(O)=O)(O)=O)C(O)C1O
• InChI: InChI=1/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6+,7+,10+/m0/s1

Potential Energy
Epot(MMFF94)=-44.9836 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 473.296 g/mol
• logS: -2.16098
• SlogP: -3.069
• Reactive groups: 0

Topological Properties

• Globularity: 0.0612421
• Sterimol/B1: 3.08132
• Sterimol/B2: 4.67871
• Sterimol/B3: 4.78263
• Sterimol/B4: 6.34473
• Sterimol/L: 19.8875

Surface and Volume Properties

• Accessible surface: 682.337
• Positive charged surface: 400.78
• Negative charged surface: 281.557
• Volume: 344.125
• Hydrophobic surface: 190.124
• Hydrophilic surface: 492.213

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 12
• Acid groups: 0
• 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