NCID-ZINC04720768

MMsINC code: MMs02396653

• Type: Neutral
• Formula: C₁₃H₁₉N₅O₄S
• SMILES: S(CCC)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
• InChI: InChI=1/C13H19N5O4S/c1-2-3-23-11-7-10(16-13(14)17-11)18(5-15-7)12-9(21)8(20)6(4-19)22-12/h5-6,8-9,12,19-21H,2-4H2,1H3,(H2,14,16,17)/t6-,8+,9+,12-/m0/s1

Potential Energy
Epot(MMFF94)=64.1567 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 341.392 g/mol
• logS: -3.1148
• SlogP: -0.3824
• Reactive groups: 0

Topological Properties

• Globularity: 0.0455164
• Sterimol/B1: 3.29152
• Sterimol/B2: 3.74246
• Sterimol/B3: 3.97186
• Sterimol/B4: 5.73688
• Sterimol/L: 18.1666

Surface and Volume Properties

• Accessible surface: 584.578
• Positive charged surface: 443.328
• Negative charged surface: 141.25
• Volume: 295.5
• Hydrophobic surface: 271.467
• Hydrophilic surface: 313.111

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