NCID-ZINC04963208

MMsINC code: MMs02419870

• Type: Neutral
• Formula: C₁₇H₁₉N₅O₅S
• SMILES: S(Cc1ccccc1)C1=N\C(\Nc2n(cnc12)C1OC(CO)C(O)C1O)=N\O
• InChI: InChI=1/C17H19N5O5S/c23-6-10-12(24)13(25)16(27-10)22-8-18-11-14(22)19-17(21-26)20-15(11)28-7-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,23-26H,6-7H2,(H,19,20,21)/t10-,12+,13+,16-/m0/s1

Potential Energy
Epot(MMFF94)=123.713 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.435 g/mol
• logS: -3.34941
• SlogP: 0.7072
• Reactive groups: 0

Topological Properties

• Globularity: 0.0522925
• Sterimol/B1: 2.30426
• Sterimol/B2: 3.86773
• Sterimol/B3: 3.93235
• Sterimol/B4: 8.11414
• Sterimol/L: 19.4118

Surface and Volume Properties

• Accessible surface: 659.782
• Positive charged surface: 429.603
• Negative charged surface: 230.18
• Volume: 347.25
• Hydrophobic surface: 361
• Hydrophilic surface: 298.782

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