OTAVA-ZINC06142276

MMsINC code: MMs02605246

• Type: Neutral
• Formula: C₁₃H₁₃N₇O₇S
• SMILES: S(C1=NNC(=O)NC1=O)c1nc2c(n1C1OC(CO)C(O)C1O)N=CNC2=O
• InChI: InChI=1/C13H13N7O7S/c21-1-3-5(22)6(23)11(27-3)20-7-4(8(24)15-2-14-7)16-13(20)28-10-9(25)17-12(26)19-18-10/h2-3,5-6,11,21-23H,1H2,(H,14,15,24)(H2,17,19,25,26)/t3-,5+,6-,11-/m0/s1

Potential Energy
Epot(MMFF94)=124.989 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.355 g/mol
• logS: -3.38181
• SlogP: -2.7617
• Reactive groups: 0

Topological Properties

• Globularity: 0.113101
• Sterimol/B1: 2.48433
• Sterimol/B2: 3.7533
• Sterimol/B3: 4.52569
• Sterimol/B4: 10.8134
• Sterimol/L: 13.5395

Surface and Volume Properties

• Accessible surface: 575.328
• Positive charged surface: 377.375
• Negative charged surface: 197.953
• Volume: 309.375
• Hydrophobic surface: 131.131
• Hydrophilic surface: 444.197

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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