NCID-ZINC04557082

MMsINC code: MMs02391280

• Type: Neutral
• Formula: C₁₀H₁₃N₅O₄S
• SMILES: S=C1NC(=Nc2n(cnc12)C1OC(CO)C(O)C1O)N
• InChI: InChI=1/C10H13N5O4S/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20)/t3-,5+,6+,9+/m0/s1

Potential Energy
Epot(MMFF94)=79.7374 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 299.311 g/mol
• logS: -1.91894
• SlogP: -2.185
• Reactive groups: 0

Topological Properties

• Globularity: 0.0572518
• Sterimol/B1: 3.14491
• Sterimol/B2: 3.44678
• Sterimol/B3: 3.68949
• Sterimol/B4: 6.52435
• Sterimol/L: 13.4139

Surface and Volume Properties

• Accessible surface: 480.814
• Positive charged surface: 310.058
• Negative charged surface: 170.755
• Volume: 241
• Hydrophobic surface: 131.996
• Hydrophilic surface: 348.818

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