NCID-ZINC05766210

MMsINC code: MMs02496775

• Type: Neutral
• Formula: C₁₁H₁₆N₆O₄S
• SMILES: S(C)c1nc(NN)c2c(n1)n(nc2)C1OC(CO)C(O)C1O
• InChI: InChI=1/C11H16N6O4S/c1-22-11-14-8(16-12)4-2-13-17(9(4)15-11)10-7(20)6(19)5(3-18)21-10/h2,5-7,10,18-20H,3,12H2,1H3,(H,14,15,16)/t5-,6+,7-,10+/m0/s1

Potential Energy
Epot(MMFF94)=110.017 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.353 g/mol
• logS: -2.42877
• SlogP: -1.4592
• Reactive groups: 0

Topological Properties

• Globularity: 0.0765196
• Sterimol/B1: 2.86931
• Sterimol/B2: 3.12588
• Sterimol/B3: 4.82077
• Sterimol/B4: 6.44832
• Sterimol/L: 14.6678

Surface and Volume Properties

• Accessible surface: 534.57
• Positive charged surface: 369.721
• Negative charged surface: 159.995
• Volume: 273.5
• Hydrophobic surface: 217.954
• Hydrophilic surface: 316.616

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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