NCID-ZINC04723128

MMsINC code: MMs02398118

• 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)=64.1411 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: 0.0567983
• Sterimol/B1: 2.32568
• Sterimol/B2: 3.86454
• Sterimol/B3: 3.8656
• Sterimol/B4: 6.66275
• Sterimol/L: 16.9185

Surface and Volume Properties

• Accessible surface: 552.367
• Positive charged surface: 417.379
• Negative charged surface: 134.987
• Volume: 279.75
• Hydrophobic surface: 240.661
• Hydrophilic surface: 311.706

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