NCID-ZINC04723130

MMsINC code: MMs02398122

• Type: Neutral
• Formula: C₁₂H₁₇N₅O₄S
• SMILES: S(CC)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
• InChI: InChI=1/C12H17N5O4S/c1-2-22-10-6-9(15-12(13)16-10)17(4-14-6)11-8(20)7(19)5(3-18)21-11/h4-5,7-8,11,18-20H,2-3H2,1H3,(H2,13,15,16)/t5-,7+,8-,11-/m0/s1

Potential Energy
Epot(MMFF94)=56.006 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 327.365 g/mol
• logS: -2.91303
• SlogP: -0.7725
• Reactive groups: 0

Topological Properties

• Globularity: 0.0483988
• Sterimol/B1: 2.43017
• Sterimol/B2: 3.30593
• Sterimol/B3: 3.82314
• Sterimol/B4: 6.53524
• Sterimol/L: 16.9223

Surface and Volume Properties

• Accessible surface: 555.83
• Positive charged surface: 412.038
• Negative charged surface: 143.792
• Volume: 278.375
• Hydrophobic surface: 234.242
• Hydrophilic surface: 321.588

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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