IBS-ZINC02102449

MMsINC code: MMs01785357

• Type: Neutral
• Formula: C₁₂H₁₇N₅O₅S
• SMILES: S(CC)c1nc2c(n1C1OC(CO)C(O)C1O)N=C(NC2=O)N
• InChI: InChI=1/C12H17N5O5S/c1-2-23-12-14-5-8(15-11(13)16-9(5)21)17(12)10-7(20)6(19)4(3-18)22-10/h4,6-7,10,18-20H,2-3H2,1H3,(H3,13,15,16,21)/t4-,6-,7-,10-/m0/s1

Potential Energy
Epot(MMFF94)=56.1963 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.364 g/mol
• logS: -2.61601
• SlogP: -1.6083
• Reactive groups: 0

Topological Properties

• Globularity: 0.120692
• Sterimol/B1: 2.55555
• Sterimol/B2: 3.71484
• Sterimol/B3: 4.56857
• Sterimol/B4: 9.39297
• Sterimol/L: 13.4289

Surface and Volume Properties

• Accessible surface: 552.385
• Positive charged surface: 393.837
• Negative charged surface: 158.548
• Volume: 282.375
• Hydrophobic surface: 196.505
• Hydrophilic surface: 355.88

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 1