NCID-ZINC04896252

MMsINC code: MMs02413366

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₅S
• SMILES: S(C)c1nc2c(n1C1OC(CO)C(O)C1O)N=C(NC2=O)N
• InChI: InChI=1/C11H15N5O5S/c1-22-11-13-4-7(14-10(12)15-8(4)20)16(11)9-6(19)5(18)3(2-17)21-9/h3,5-6,9,17-19H,2H2,1H3,(H3,12,14,15,20)/t3-,5+,6-,9-/m0/s1

Potential Energy
Epot(MMFF94)=57.8673 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.337 g/mol
• logS: -2.2888
• SlogP: -1.9984
• Reactive groups: 0

Topological Properties

• Globularity: 0.12053
• Sterimol/B1: 2.14269
• Sterimol/B2: 3.71649
• Sterimol/B3: 4.52401
• Sterimol/B4: 8.48872
• Sterimol/L: 13.3262

Surface and Volume Properties

• Accessible surface: 521.5
• Positive charged surface: 353.31
• Negative charged surface: 168.19
• Volume: 266.125
• Hydrophobic surface: 183.863
• Hydrophilic surface: 337.637

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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