LOPAC-ZINC03995337

MMsINC code: MMs02126121

• Type: Neutral
• Formula: C₁₁H₁₈N₅O₁₃P₃S
• SMILES: S(C)c1nc(N)c2ncn(c2n1)C1OC(COP(OP(OP(O)(O)=O)(O)=O)(O)=O)C(O)C1O
• InChI: InChI=1/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6+,7-,10-/m1/s1

Potential Energy
Epot(MMFF94)=-121.168 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 553.275 g/mol
• logS: -1.94856
• SlogP: -4.0222
• Reactive groups: 0

Topological Properties

• Globularity: 0.0889129
• Sterimol/B1: 2.776
• Sterimol/B2: 2.90512
• Sterimol/B3: 6.41161
• Sterimol/B4: 7.7439
• Sterimol/L: 21.4017

Surface and Volume Properties

• Accessible surface: 774.326
• Positive charged surface: 441.807
• Negative charged surface: 332.519
• Volume: 384.75
• Hydrophobic surface: 197.253
• Hydrophilic surface: 577.073

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0