NCID-ZINC01611405

MMsINC code: MMs02262061

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₄S
• SMILES: S(C)c1nc(N)c2c(n1)n(nc2)C1OC(CO)C(O)C1O
• InChI: InChI=1/C11H15N5O4S/c1-21-11-14-8(12)4-2-13-16(9(4)15-11)10-7(19)6(18)5(3-17)20-10/h2,5-7,10,17-19H,3H2,1H3,(H2,12,14,15)/t5-,6+,7+,10+/m0/s1

Potential Energy
Epot(MMFF94)=83.0341 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 313.338 g/mol
• logS: -2.44884
• SlogP: -1.1626
• Reactive groups: 0

Topological Properties

• Globularity: 0.0680144
• Sterimol/B1: 3.07788
• Sterimol/B2: 3.09435
• Sterimol/B3: 3.95096
• Sterimol/B4: 6.07823
• Sterimol/L: 14.8526

Surface and Volume Properties

• Accessible surface: 521.318
• Positive charged surface: 357.906
• Negative charged surface: 157.997
• Volume: 260.25
• Hydrophobic surface: 226.252
• Hydrophilic surface: 295.066

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